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

C96H90BrCl4N17O9 — CID 159316400

About 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

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 (PubChem CID 159316400) has the molecular formula C96H90BrCl4N17O9 and a molecular weight of 1847.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159316400
• Molecular Formula: C96H90BrCl4N17O9
• Molecular Weight: 1847.60 g/mol
• Exact Mass: 1843.50
• IUPAC Name: 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
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COc3ccccc3)cc12.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
• InChI: InChI=1S/C24H22ClN3O3.C23H23N5O2.C18H17BrClN3O2.C18H18ClN3O2.C13H10ClN3/c1-24(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;1-16(29)24-12-13-25-22-20-14-18(15-30-19-10-6-3-7-11-19)26-23(20)28-21(27-22)17-8-4-2-5-9-17;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/h4-14H,15H2,1-3H3;2-11,14H,12-13,15H2,1H3,(H,24,29)(H2,25,26,27,28);4-9H,10H2,1-3H3;5-10H,1-4H3;2-7H,1H3,(H,15,16,17)
• InChIKey: LDEPLRVXYKJMSY-UHFFFAOYSA-N
• XLogP: 23.73
• TPSA: 313.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1847.60
LogP ≤ 5	23.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COc3ccccc3)cc12.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 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?

The InChIKey is LDEPLRVXYKJMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3.C23H23N5O2.C18H17BrClN3O2.C18H18ClN3O2.C13H10ClN3/c1-24(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;1-16(29)24-12-13-25-22-20-14-18(15-30-19-10-6-3-7-11-19)26-23(20)28-21(27-22)17-8-4-2-5-9-17;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/h4-14H,15H2,1-3H3;2-11,14H,12-13,15H2,1H3,(H,24,29)(H2,25,26,27,28);4-9H,10H2,1-3H3;5-10H,1-4H3;2-7H,1H3,(H,15,16,17).

What are the key properties of 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?

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 has a molecular weight of 1847.60 g/mol, XLogP of 23.73, 16 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159316400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).