tert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine

C101H98BrCl4N17O11 — CID 159911508

IUPACtert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2c1cc(COc1ccccc1)n2C(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1c(CBr)cc2c(Cl)nc(-c3ccccc3)nc21.CC(C)(C)OC(=O)n1c(COc2ccccc2)cc2c(Cl)nc(-c3ccccc3)nc21.Cc1cc2c(Cl)nc(-c3ccccc3)nc2[nH]1.Cc1cc2c(Cl)nc(-c3ccccc3)nc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C28H31N5O4.C24H22ClN3O3.C18H17BrClN3O2.C18H18ClN3O2.C13H10ClN3/c1-19(34)29-15-16-30-25-23-17-21(18-36-22-13-9-6-10-14-22)33(27(35)37-28(2,3)4)26(23)32-24(31-25)20-11-7-5-8-12-20;1-24(2,3)31-23(29)28-17(15-30-18-12-8-5-9-13-18)14-19-20(25)26-21(27-22(19)28)16-10-6-4-7-11-16;1-18(2,3)25-17(24)23-12(10-19)9-13-14(20)21-15(22-16(13)23)11-7-5-4-6-8-11;1-11-10-13-14(19)20-15(12-8-6-5-7-9-12)21-16(13)22(11)17(23)24-18(2,3)4;1-8-7-10-11(14)16-12(17-13(10)15-8)9-5-3-2-4-6-9/h5-14,17H,15-16,18H2,1-4H3,(H,29,34)(H,30,31,32);4-14H,15H2,1-3H3;4-9H,10H2,1-3H3;5-10H,1-4H3;2-7H,1H3,(H,15,16,17)
InChIKeyNXFVAWIVXKSRMM-UHFFFAOYSA-N
MW1947.72 g/mol
LogP24.98
Rot. Bonds16

About tert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine

tert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 159911508) has the molecular formula C101H98BrCl4N17O11 and a molecular weight of 1947.72 g/mol. Its IUPAC name is tert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Nametert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID159911508
Molecular FormulaC101H98BrCl4N17O11
Molecular Weight1947.72 g/mol
Exact Mass1943.56
IUPAC Nametert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2c1cc(COc1ccccc1)n2C(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1c(CBr)cc2c(Cl)nc(-c3ccccc3)nc21.CC(C)(C)OC(=O)n1c(COc2ccccc2)cc2c(Cl)nc(-c3ccccc3)nc21.Cc1cc2c(Cl)nc(-c3ccccc3)nc2[nH]1.Cc1cc2c(Cl)nc(-c3ccccc3)nc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C28H31N5O4.C24H22ClN3O3.C18H17BrClN3O2.C18H18ClN3O2.C13H10ClN3/c1-19(34)29-15-16-30-25-23-17-21(18-36-22-13-9-6-10-14-22)33(27(35)37-28(2,3)4)26(23)32-24(31-25)20-11-7-5-8-12-20;1-24(2,3)31-23(29)28-17(15-30-18-12-8-5-9-13-18)14-19-20(25)26-21(27-22(19)28)16-10-6-4-7-11-16;1-18(2,3)25-17(24)23-12(10-19)9-13-14(20)21-15(22-16(13)23)11-7-5-4-6-8-11;1-11-10-13-14(19)20-15(12-8-6-5-7-9-12)21-16(13)22(11)17(23)24-18(2,3)4;1-8-7-10-11(14)16-12(17-13(10)15-8)9-5-3-2-4-6-9/h5-14,17H,15-16,18H2,1-4H3,(H,29,34)(H,30,31,32);4-14H,15H2,1-3H3;4-9H,10H2,1-3H3;5-10H,1-4H3;2-7H,1H3,(H,15,16,17)
InChIKeyNXFVAWIVXKSRMM-UHFFFAOYSA-N
XLogP24.98
TPSA329.20 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001947.72
LogP ≤ 524.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

tert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-(cyclohexylamino)-2-(2-methoxy-4-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;2-chloro-N-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;cyclohexanamine;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-methoxy-4-morpholin-4-ylaniline
CID 157097812
bis(N-(2-aminoethyl)acetamide);tert-butyl 4-[[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]piperidine-1-carboxylate;tert-butyl 4-chloro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-6-(cyclohexyloxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidine;N-[2-[[6-(cyclohexyloxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;N-[2-[[2-phenyl-6-(piperidin-4-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 157154717
1-(bromomethyl)-4-isocyanobenzene;tert-butyl 4-(1H-benzimidazol-2-ylamino)piperidine-1-carboxylate;tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-[[1-[(4-isocyanophenyl)methyl]-3-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-ylidene]amino]piperidine-1-carboxylate;tert-butyl 4-[[1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-(chloromethyl)-6-methyl-3-phenylmethoxypyridine;1-[(4-isocyanophenyl)methyl]-3-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]-N-piperidin-4-ylbenzimidazol-2-imine;N-piperidin-4-yl-1H-benzimidazol-2-amine;hydrochloride
CID 157687032
tert-butyl 3-oxo-4-[2-(4-phenylmethoxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;2-[[5-chloro-2-(4-phenylmethoxyphenyl)imidazo[4,5-b]pyridin-3-yl]methoxy]ethyl-trimethylsilane;methane;1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-2-one
CID 159001331
tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine;N-[2-[[6-(phenoxymethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 159316400
tert-butyl 8-(bromomethyl)-6-chloro-2-phenylpurine-9-carboxylate;tert-butyl 6-chloro-8-methyl-2-phenylpurine-9-carboxylate;tert-butyl 6-chloro-8-(phenoxymethyl)-2-phenylpurine-9-carboxylate;6-chloro-8-methyl-2-phenyl-7H-purine;methane;N-[2-[[8-(phenoxymethyl)-2-phenyl-7H-purin-6-yl]amino]ethyl]acetamide
CID 160106908
tert-butyl 4-[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-9-[(4-methoxyphenyl)methyl]purine;1-(chloromethyl)-4-methoxybenzene;6-chloro-7H-purine;prop-2-enoxybenzene
CID 160715805
Tert-butyl 4-[2-chloro-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;tert-butyl 4-(2,6-dichloropurin-9-yl)piperidine-1-carboxylate;tert-butyl 4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidine-1-carboxylate;methane;(4-methylpiperazin-1-yl)-[4-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]piperidin-1-yl]methanone;4-[6-(3-phenylmethoxyphenyl)-9-piperidin-4-ylpurin-2-yl]morpholine;hydrochloride
CID 161188574

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of tert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine (CID 159911508) is tert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for tert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for tert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine is CC(=O)NCCNc1nc(-c2ccccc2)nc2c1cc(COc1ccccc1)n2C(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1c(CBr)cc2c(Cl)nc(-c3ccccc3)nc21.CC(C)(C)OC(=O)n1c(COc2ccccc2)cc2c(Cl)nc(-c3ccccc3)nc21.Cc1cc2c(Cl)nc(-c3ccccc3)nc2[nH]1.Cc1cc2c(Cl)nc(-c3ccccc3)nc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is NXFVAWIVXKSRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4.C24H22ClN3O3.C18H17BrClN3O2.C18H18ClN3O2.C13H10ClN3/c1-19(34)29-15-16-30-25-23-17-21(18-36-22-13-9-6-10-14-22)33(27(35)37-28(2,3)4)26(23)32-24(31-25)20-11-7-5-8-12-20;1-24(2,3)31-23(29)28-17(15-30-18-12-8-5-9-13-18)14-19-20(25)26-21(27-22(19)28)16-10-6-4-7-11-16;1-18(2,3)25-17(24)23-12(10-19)9-13-14(20)21-15(22-16(13)23)11-7-5-4-6-8-11;1-11-10-13-14(19)20-15(12-8-6-5-7-9-12)21-16(13)22(11)17(23)24-18(2,3)4;1-8-7-10-11(14)16-12(17-13(10)15-8)9-5-3-2-4-6-9/h5-14,17H,15-16,18H2,1-4H3,(H,29,34)(H,30,31,32);4-14H,15H2,1-3H3;4-9H,10H2,1-3H3;5-10H,1-4H3;2-7H,1H3,(H,15,16,17).
What are the key properties of tert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine?
tert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 1947.72 g/mol, XLogP of 24.98, 16 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-acetamidoethylamino)-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(phenoxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;4-chloro-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 159911508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).