N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide

C29H34N8O2 — CID 46917928

IUPACN-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cc(C(=O)Nc3c(C)ccnc3C)cn2C)n1
InChIInChI=1S/C29H34N8O2/c1-19-8-10-30-20(2)27(19)34-28(38)21-16-25(36(4)18-21)23-9-11-31-29(32-23)33-24-7-6-22(17-26(24)39-5)37-14-12-35(3)13-15-37/h6-11,16-18H,12-15H2,1-5H3,(H,34,38)(H,31,32,33)
InChIKeyOZXUHVWLZBKOME-UHFFFAOYSA-N
MW526.65 g/mol
LogP4.25
Rot. Bonds7

About N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide

N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide (PubChem CID 46917928) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
PubChem CID46917928
Molecular FormulaC29H34N8O2
Molecular Weight526.65 g/mol
Exact Mass526.28
IUPAC NameN-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cc(C(=O)Nc3c(C)ccnc3C)cn2C)n1
InChIInChI=1S/C29H34N8O2/c1-19-8-10-30-20(2)27(19)34-28(38)21-16-25(36(4)18-21)23-9-11-31-29(32-23)33-24-7-6-22(17-26(24)39-5)37-14-12-35(3)13-15-37/h6-11,16-18H,12-15H2,1-5H3,(H,34,38)(H,31,32,33)
InChIKeyOZXUHVWLZBKOME-UHFFFAOYSA-N
XLogP4.25
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917930
ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate
CID 66678298
N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917568
[5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate
CID 118353045
5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide
CID 46917860
N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917717
5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
CID 87559688
1-methyl-5-[2-[2-methyl-4-(methylcarbamoyl)anilino]pyrimidin-4-yl]pyrrole-3-carboxylic acid
CID 68754071
N-(2-bromo-6-methylphenyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 126740039
CID 68747695
CID 68747695
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
CID 155688875
4-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 170790854

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?
The IUPAC name of N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide (CID 46917928) is N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?
The canonical SMILES for N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide is COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cc(C(=O)Nc3c(C)ccnc3C)cn2C)n1.
What is the InChIKey of N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?
The InChIKey is OZXUHVWLZBKOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-19-8-10-30-20(2)27(19)34-28(38)21-16-25(36(4)18-21)23-9-11-31-29(32-23)33-24-7-6-22(17-26(24)39-5)37-14-12-35(3)13-15-37/h6-11,16-18H,12-15H2,1-5H3,(H,34,38)(H,31,32,33).
What are the key properties of N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?
N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide has a molecular weight of 526.65 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 46917928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).