2-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyridine-3-carboxamide

C26H31N5O — CID 170124545

IUPAC2-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(N3C[C@@H](C)N(C)[C@@H](C)C3)nc2C)cc1-c1ccccn1
InChIInChI=1S/C26H31N5O/c1-17-9-10-21(14-23(17)24-8-6-7-13-27-24)29-26(32)22-11-12-25(28-20(22)4)31-15-18(2)30(5)19(3)16-31/h6-14,18-19H,15-16H2,1-5H3,(H,29,32)/t18-,19+
InChIKeyXENKBLRJZHESRX-KDURUIRLSA-N
MW429.57 g/mol
LogP4.54
Rot. Bonds4

About 2-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyridine-3-carboxamide

2-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyridine-3-carboxamide (PubChem CID 170124545) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyridine-3-carboxamide
PubChem CID170124545
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name2-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(N3C[C@@H](C)N(C)[C@@H](C)C3)nc2C)cc1-c1ccccn1
InChIInChI=1S/C26H31N5O/c1-17-9-10-21(14-23(17)24-8-6-7-13-27-24)29-26(32)22-11-12-25(28-20(22)4)31-15-18(2)30(5)19(3)16-31/h6-14,18-19H,15-16H2,1-5H3,(H,29,32)/t18-,19+
InChIKeyXENKBLRJZHESRX-KDURUIRLSA-N
XLogP4.54
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyridine-3-carboxamide (CID 170124545) is 2-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyridine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(N3C[C@@H](C)N(C)[C@@H](C)C3)nc2C)cc1-c1ccccn1.
What is the InChIKey of 2-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is XENKBLRJZHESRX-KDURUIRLSA-N. The full InChI is InChI=1S/C26H31N5O/c1-17-9-10-21(14-23(17)24-8-6-7-13-27-24)29-26(32)22-11-12-25(28-20(22)4)31-15-18(2)30(5)19(3)16-31/h6-14,18-19H,15-16H2,1-5H3,(H,29,32)/t18-,19+.
What are the key properties of 2-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyridine-3-carboxamide?
2-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-methyl-3-pyridin-2-ylphenyl)-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170124545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).