5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide

C26H29ClFN7O — CID 66838813

IUPAC5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide
SMILESCC1CN(c2ncc(C(N)=O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2C)n1
InChIInChI=1S/C26H29ClFN7O/c1-16-4-3-9-35(16)26-31-22(18-5-7-20(28)8-6-18)13-23(32-26)34-11-10-33(15-17(34)2)25-21(27)12-19(14-30-25)24(29)36/h5-8,12-14,16-17H,3-4,9-11,15H2,1-2H3,(H2,29,36)
InChIKeyPQWGUFXEOVFTOZ-UHFFFAOYSA-N
MW510.02 g/mol
LogP4.13
Rot. Bonds5

About 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide

5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide (PubChem CID 66838813) has the molecular formula C26H29ClFN7O and a molecular weight of 510.02 g/mol. Its IUPAC name is 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide
PubChem CID66838813
Molecular FormulaC26H29ClFN7O
Molecular Weight510.02 g/mol
Exact Mass509.21
IUPAC Name5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide
SMILESCC1CN(c2ncc(C(N)=O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2C)n1
InChIInChI=1S/C26H29ClFN7O/c1-16-4-3-9-35(16)26-31-22(18-5-7-20(28)8-6-18)13-23(32-26)34-11-10-33(15-17(34)2)25-21(27)12-19(14-30-25)24(29)36/h5-8,12-14,16-17H,3-4,9-11,15H2,1-2H3,(H2,29,36)
InChIKeyPQWGUFXEOVFTOZ-UHFFFAOYSA-N
XLogP4.13
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide (CID 66838813) is 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide is CC1CN(c2ncc(C(N)=O)cc2Cl)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2C)n1.
What is the InChIKey of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is PQWGUFXEOVFTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN7O/c1-16-4-3-9-35(16)26-31-22(18-5-7-20(28)8-6-18)13-23(32-26)34-11-10-33(15-17(34)2)25-21(27)12-19(14-30-25)24(29)36/h5-8,12-14,16-17H,3-4,9-11,15H2,1-2H3,(H2,29,36).
What are the key properties of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide?
5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 510.02 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66838813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).