2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide

C64H61Cl3IN17O3 — CID 159280548

IUPAC2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
SMILESCNc1nccc(-c2[nH]c(-c3cc(Cl)ccc3C)c(C(N)=O)c2C#Cc2ccc(N3CCN(C)CC3)cc2)n1.CNc1nccc(-c2[nH]c(-c3cc(Cl)ccc3C)c(C(N)=O)c2I)n1.CNc1nccc(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)[nH]2)n1
InChIInChI=1S/C30H30ClN7O.C17H15ClIN5O.C17H16ClN5O/c1-19-4-8-21(31)18-24(19)28-26(29(32)39)23(27(36-28)25-12-13-34-30(33-2)35-25)11-7-20-5-9-22(10-6-20)38-16-14-37(3)15-17-38;1-8-3-4-9(18)7-10(8)14-12(16(20)25)13(19)15(24-14)11-5-6-22-17(21-2)23-11;1-9-3-4-10(18)7-11(9)15-12(16(19)24)8-14(22-15)13-5-6-21-17(20-2)23-13/h4-6,8-10,12-13,18,36H,14-17H2,1-3H3,(H2,32,39)(H,33,34,35);3-7,24H,1-2H3,(H2,20,25)(H,21,22,23);3-8,22H,1-2H3,(H2,19,24)(H,20,21,23)
InChIKeyKYVZBPASPOGVKR-UHFFFAOYSA-N
MW1349.57 g/mol
LogP11.48
Rot. Bonds13

About 2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide

2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide (PubChem CID 159280548) has the molecular formula C64H61Cl3IN17O3 and a molecular weight of 1349.57 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
PubChem CID159280548
Molecular FormulaC64H61Cl3IN17O3
Molecular Weight1349.57 g/mol
Exact Mass1347.33
IUPAC Name2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
SMILESCNc1nccc(-c2[nH]c(-c3cc(Cl)ccc3C)c(C(N)=O)c2C#Cc2ccc(N3CCN(C)CC3)cc2)n1.CNc1nccc(-c2[nH]c(-c3cc(Cl)ccc3C)c(C(N)=O)c2I)n1.CNc1nccc(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)[nH]2)n1
InChIInChI=1S/C30H30ClN7O.C17H15ClIN5O.C17H16ClN5O/c1-19-4-8-21(31)18-24(19)28-26(29(32)39)23(27(36-28)25-12-13-34-30(33-2)35-25)11-7-20-5-9-22(10-6-20)38-16-14-37(3)15-17-38;1-8-3-4-9(18)7-10(8)14-12(16(20)25)13(19)15(24-14)11-5-6-22-17(21-2)23-11;1-9-3-4-10(18)7-11(9)15-12(16(19)24)8-14(22-15)13-5-6-21-17(20-2)23-13/h4-6,8-10,12-13,18,36H,14-17H2,1-3H3,(H2,32,39)(H,33,34,35);3-7,24H,1-2H3,(H2,20,25)(H,21,22,23);3-8,22H,1-2H3,(H2,19,24)(H,20,21,23)
InChIKeyKYVZBPASPOGVKR-UHFFFAOYSA-N
XLogP11.48
TPSA296.55 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001349.57
LogP ≤ 511.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide with MolForge

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Related Compounds

5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide
CID 66571196
2-(5-chloro-2-methylphenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
CID 118712813
2-(5-Chloro-2-methylphenyl)-1-methyl-5-[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide
CID 117071798
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide
CID 71240206
5-[2-amino-5-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
CID 71498504
5-[2-amino-5-[2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
CID 71498543
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-4-[2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide
CID 71498742
2,4-bis[4-[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrole-2-carbonyl]piperazin-1-yl]pentan-3-one
CID 174454146
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide
CID 176995903
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 58716662
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 58721804
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-piperidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 66571141

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide (CID 159280548) is 2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide is CNc1nccc(-c2[nH]c(-c3cc(Cl)ccc3C)c(C(N)=O)c2C#Cc2ccc(N3CCN(C)CC3)cc2)n1.CNc1nccc(-c2[nH]c(-c3cc(Cl)ccc3C)c(C(N)=O)c2I)n1.CNc1nccc(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)[nH]2)n1.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
The InChIKey is KYVZBPASPOGVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O.C17H15ClIN5O.C17H16ClN5O/c1-19-4-8-21(31)18-24(19)28-26(29(32)39)23(27(36-28)25-12-13-34-30(33-2)35-25)11-7-20-5-9-22(10-6-20)38-16-14-37(3)15-17-38;1-8-3-4-9(18)7-10(8)14-12(16(20)25)13(19)15(24-14)11-5-6-22-17(21-2)23-11;1-9-3-4-10(18)7-11(9)15-12(16(19)24)8-14(22-15)13-5-6-21-17(20-2)23-13/h4-6,8-10,12-13,18,36H,14-17H2,1-3H3,(H2,32,39)(H,33,34,35);3-7,24H,1-2H3,(H2,20,25)(H,21,22,23);3-8,22H,1-2H3,(H2,19,24)(H,20,21,23).
What are the key properties of 2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide?
2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide has a molecular weight of 1349.57 g/mol, XLogP of 11.48, 13 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-4-iodo-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-4-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-1H-pyrrole-3-carboxamide;2-(5-chloro-2-methylphenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 159280548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).