6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide

C34H38FN7O2 — CID 59168253

IUPAC6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cnc(N3CCN(c4cc(-c5ccc(F)cc5)nc(N5CCCC5C)n4)CC3)c(C)c2)cc1
InChIInChI=1S/C34H38FN7O2/c1-23-19-27(33(43)37-21-25-6-12-29(44-3)13-7-25)22-36-32(23)41-17-15-40(16-18-41)31-20-30(26-8-10-28(35)11-9-26)38-34(39-31)42-14-4-5-24(42)2/h6-13,19-20,22,24H,4-5,14-18,21H2,1-3H3,(H,37,43)
InChIKeyODXVBFLBBRADBQ-UHFFFAOYSA-N
MW595.72 g/mol
LogP5.24
Rot. Bonds8

About 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide

6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide (PubChem CID 59168253) has the molecular formula C34H38FN7O2 and a molecular weight of 595.72 g/mol. Its IUPAC name is 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide
PubChem CID59168253
Molecular FormulaC34H38FN7O2
Molecular Weight595.72 g/mol
Exact Mass595.31
IUPAC Name6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cnc(N3CCN(c4cc(-c5ccc(F)cc5)nc(N5CCCC5C)n4)CC3)c(C)c2)cc1
InChIInChI=1S/C34H38FN7O2/c1-23-19-27(33(43)37-21-25-6-12-29(44-3)13-7-25)22-36-32(23)41-17-15-40(16-18-41)31-20-30(26-8-10-28(35)11-9-26)38-34(39-31)42-14-4-5-24(42)2/h6-13,19-20,22,24H,4-5,14-18,21H2,1-3H3,(H,37,43)
InChIKeyODXVBFLBBRADBQ-UHFFFAOYSA-N
XLogP5.24
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.72
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide?
The IUPAC name of 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide (CID 59168253) is 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide is COc1ccc(CNC(=O)c2cnc(N3CCN(c4cc(-c5ccc(F)cc5)nc(N5CCCC5C)n4)CC3)c(C)c2)cc1.
What is the InChIKey of 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide?
The InChIKey is ODXVBFLBBRADBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O2/c1-23-19-27(33(43)37-21-25-6-12-29(44-3)13-7-25)22-36-32(23)41-17-15-40(16-18-41)31-20-30(26-8-10-28(35)11-9-26)38-34(39-31)42-14-4-5-24(42)2/h6-13,19-20,22,24H,4-5,14-18,21H2,1-3H3,(H,37,43).
What are the key properties of 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide?
6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide has a molecular weight of 595.72 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 59168253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).