N-[4-(4-cyano-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C29H26FN7O2 — CID 139434364

IUPACN-[4-(4-cyano-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CCN(C)CC2)n1
InChIInChI=1S/C29H26FN7O2/c1-36-12-14-37(15-13-36)25-16-19(21-18-32-10-8-20(21)17-31)6-7-23(25)35-29(38)24-9-11-33-28(34-24)27-22(30)4-3-5-26(27)39-2/h3-11,16,18H,12-15H2,1-2H3,(H,35,38)
InChIKeyXDLMFXYMCXJTLV-UHFFFAOYSA-N
MW523.57 g/mol
LogP4.23
Rot. Bonds6

About N-[4-(4-cyano-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[4-(4-cyano-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139434364) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is N-[4-(4-cyano-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-cyano-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139434364
Molecular FormulaC29H26FN7O2
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC NameN-[4-(4-cyano-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CCN(C)CC2)n1
InChIInChI=1S/C29H26FN7O2/c1-36-12-14-37(15-13-36)25-16-19(21-18-32-10-8-20(21)17-31)6-7-23(25)35-29(38)24-9-11-33-28(34-24)27-22(30)4-3-5-26(27)39-2/h3-11,16,18H,12-15H2,1-2H3,(H,35,38)
InChIKeyXDLMFXYMCXJTLV-UHFFFAOYSA-N
XLogP4.23
TPSA107.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 53
CID 23646932
2-(Methylamino)pyrimidine 56
CID 23646934
US10800761, Example 42
CID 139445896
US10800761, Example 24
CID 139446181
US10800761, Example 43
CID 139446195
US10800761, Example 23
CID 139446235
US10800761, Example 46
CID 139446258
US10800761, Example 47
CID 139446275

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyano-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(4-cyano-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139434364) is N-[4-(4-cyano-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-cyano-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(4-cyano-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2CCN(C)CC2)n1.
What is the InChIKey of N-[4-(4-cyano-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is XDLMFXYMCXJTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2/c1-36-12-14-37(15-13-36)25-16-19(21-18-32-10-8-20(21)17-31)6-7-23(25)35-29(38)24-9-11-33-28(34-24)27-22(30)4-3-5-26(27)39-2/h3-11,16,18H,12-15H2,1-2H3,(H,35,38).
What are the key properties of N-[4-(4-cyano-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[4-(4-cyano-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 523.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyano-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139434364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).