N-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide

C26H26N6O — CID 140809745

IUPACN-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide
SMILESCc1ccc(C2(NC(=O)c3ccncc3)CC2)cc1-c1cnc(N2CCNCC2)c(C#N)c1
InChIInChI=1S/C26H26N6O/c1-18-2-3-22(26(6-7-26)31-25(33)19-4-8-28-9-5-19)15-23(18)21-14-20(16-27)24(30-17-21)32-12-10-29-11-13-32/h2-5,8-9,14-15,17,29H,6-7,10-13H2,1H3,(H,31,33)
InChIKeySEBQWXGKEXCWHM-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.15
Rot. Bonds5

About N-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide

N-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide (PubChem CID 140809745) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is N-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide
PubChem CID140809745
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC NameN-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide
SMILESCc1ccc(C2(NC(=O)c3ccncc3)CC2)cc1-c1cnc(N2CCNCC2)c(C#N)c1
InChIInChI=1S/C26H26N6O/c1-18-2-3-22(26(6-7-26)31-25(33)19-4-8-28-9-5-19)15-23(18)21-14-20(16-27)24(30-17-21)32-12-10-29-11-13-32/h2-5,8-9,14-15,17,29H,6-7,10-13H2,1H3,(H,31,33)
InChIKeySEBQWXGKEXCWHM-UHFFFAOYSA-N
XLogP3.15
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide?
The IUPAC name of N-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide (CID 140809745) is N-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide?
The canonical SMILES for N-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide is Cc1ccc(C2(NC(=O)c3ccncc3)CC2)cc1-c1cnc(N2CCNCC2)c(C#N)c1.
What is the InChIKey of N-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide?
The InChIKey is SEBQWXGKEXCWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-18-2-3-22(26(6-7-26)31-25(33)19-4-8-28-9-5-19)15-23(18)21-14-20(16-27)24(30-17-21)32-12-10-29-11-13-32/h2-5,8-9,14-15,17,29H,6-7,10-13H2,1H3,(H,31,33).
What are the key properties of N-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide?
N-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide has a molecular weight of 438.54 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(5-cyano-6-piperazin-1-yl-3-pyridinyl)-4-methylphenyl]cyclopropyl]pyridine-4-carboxamide is sourced from PubChem (CID 140809745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).