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

C28H32Cl2FN7O — CID 68827645

IUPAC5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)c(Cl)c4)nc(N4CCCC4C)n3)C(C)C2)c(Cl)c1
InChIInChI=1S/C28H32Cl2FN7O/c1-4-32-27(39)20-13-22(30)26(33-15-20)36-10-11-37(18(3)16-36)25-14-24(19-7-8-23(31)21(29)12-19)34-28(35-25)38-9-5-6-17(38)2/h7-8,12-15,17-18H,4-6,9-11,16H2,1-3H3,(H,32,39)
InChIKeyOSNHOWZEBPYMHO-UHFFFAOYSA-N
MW572.52 g/mol
LogP5.44
Rot. Bonds6

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

5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide (PubChem CID 68827645) has the molecular formula C28H32Cl2FN7O and a molecular weight of 572.52 g/mol. Its IUPAC name is 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide
PubChem CID68827645
Molecular FormulaC28H32Cl2FN7O
Molecular Weight572.52 g/mol
Exact Mass571.20
IUPAC Name5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)c(Cl)c4)nc(N4CCCC4C)n3)C(C)C2)c(Cl)c1
InChIInChI=1S/C28H32Cl2FN7O/c1-4-32-27(39)20-13-22(30)26(33-15-20)36-10-11-37(18(3)16-36)25-14-24(19-7-8-23(31)21(29)12-19)34-28(35-25)38-9-5-6-17(38)2/h7-8,12-15,17-18H,4-6,9-11,16H2,1-3H3,(H,32,39)
InChIKeyOSNHOWZEBPYMHO-UHFFFAOYSA-N
XLogP5.44
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 55.44
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-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide (CID 68827645) is 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide is CCNC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)c(Cl)c4)nc(N4CCCC4C)n3)C(C)C2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide?
The InChIKey is OSNHOWZEBPYMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2FN7O/c1-4-32-27(39)20-13-22(30)26(33-15-20)36-10-11-37(18(3)16-36)25-14-24(19-7-8-23(31)21(29)12-19)34-28(35-25)38-9-5-6-17(38)2/h7-8,12-15,17-18H,4-6,9-11,16H2,1-3H3,(H,32,39).
What are the key properties of 5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide?
5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide has a molecular weight of 572.52 g/mol, XLogP of 5.44, 6 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-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 68827645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).