tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate

C62H71ClN14O8S — CID 158412377

IUPACtert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2ccc(Cl)nc2)n1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C21H25N5O4S.C21H24N4O2.C20H22ClN5O2/c1-12-17(13(2)24-18(12)19(27)30-21(3,4)5)16-10-11-23-20(26-16)25-14-6-8-15(9-7-14)31(22,28)29;1-13-17(14(2)23-18(13)19(26)27-21(3,4)5)16-11-12-22-20(25-16)24-15-9-7-6-8-10-15;1-11-16(12(2)24-17(11)18(27)28-20(3,4)5)14-8-9-22-19(26-14)25-13-6-7-15(21)23-10-13/h6-11,24H,1-5H3,(H2,22,28,29)(H,23,25,26);6-12,23H,1-5H3,(H,22,24,25);6-10,24H,1-5H3,(H,22,25,26)
InChIKeyGZLXASFHCLKWKU-UHFFFAOYSA-N
MW1207.86 g/mol
LogP13.06
Rot. Bonds13

About tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate

tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 158412377) has the molecular formula C62H71ClN14O8S and a molecular weight of 1207.86 g/mol. Its IUPAC name is tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID158412377
Molecular FormulaC62H71ClN14O8S
Molecular Weight1207.86 g/mol
Exact Mass1206.50
IUPAC Nametert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2ccc(Cl)nc2)n1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C21H25N5O4S.C21H24N4O2.C20H22ClN5O2/c1-12-17(13(2)24-18(12)19(27)30-21(3,4)5)16-10-11-23-20(26-16)25-14-6-8-15(9-7-14)31(22,28)29;1-13-17(14(2)23-18(13)19(26)27-21(3,4)5)16-11-12-22-20(25-16)24-15-9-7-6-8-10-15;1-11-16(12(2)24-17(11)18(27)28-20(3,4)5)14-8-9-22-19(26-14)25-13-6-7-15(21)23-10-13/h6-11,24H,1-5H3,(H2,22,28,29)(H,23,25,26);6-12,23H,1-5H3,(H,22,24,25);6-10,24H,1-5H3,(H,22,25,26)
InChIKeyGZLXASFHCLKWKU-UHFFFAOYSA-N
XLogP13.06
TPSA312.75 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001207.86
LogP ≤ 513.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 59837981
4-[[4-(2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 22273547
[4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 69133156
4-(2-anilinopyrimidin-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 10476390
ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 24762528
tert-butyl N-[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]carbamate
CID 10645900
4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11667571
ethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 24762781
tert-butyl N-[2-oxo-2-[[2-oxo-2-[[4-(4-sulfamoylanilino)pyrimidin-2-yl]amino]ethyl]amino]ethyl]carbamate
CID 10552698
4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 134146398
N-(6-chloro-3-pyridinyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 11255595
N-(6-chloro-3-pyridinyl)-4-(2-fluorophenyl)pyrimidin-2-amine
CID 110170632

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate (CID 158412377) is tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2ccc(Cl)nc2)n1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2ccccc2)n1.
What is the InChIKey of tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is GZLXASFHCLKWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S.C21H24N4O2.C20H22ClN5O2/c1-12-17(13(2)24-18(12)19(27)30-21(3,4)5)16-10-11-23-20(26-16)25-14-6-8-15(9-7-14)31(22,28)29;1-13-17(14(2)23-18(13)19(26)27-21(3,4)5)16-11-12-22-20(25-16)24-15-9-7-6-8-10-15;1-11-16(12(2)24-17(11)18(27)28-20(3,4)5)14-8-9-22-19(26-14)25-13-6-7-15(21)23-10-13/h6-11,24H,1-5H3,(H2,22,28,29)(H,23,25,26);6-12,23H,1-5H3,(H,22,24,25);6-10,24H,1-5H3,(H,22,25,26).
What are the key properties of tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 1207.86 g/mol, XLogP of 13.06, 13 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 158412377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).