N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide

C31H37N5O4 — CID 134609653

About N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide

N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide (PubChem CID 134609653) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
• PubChem CID: 134609653
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(C2CCOCC2)nc(N(CCO)CCO)c1
• InChI: InChI=1S/C31H37N5O4/c1-21-4-5-25(34-30(39)23-6-9-33-28(17-23)31(2,3)20-32)19-26(21)24-16-27(22-7-14-40-15-8-22)35-29(18-24)36(10-12-37)11-13-38/h4-6,9,16-19,22,37-38H,7-8,10-15H2,1-3H3,(H,34,39)
• InChIKey: LFIQSUXPNFFECE-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 131.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

The IUPAC name of N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide (CID 134609653) is N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide.

What is the SMILES notation for N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(C2CCOCC2)nc(N(CCO)CCO)c1.

What is the InChIKey of N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

The InChIKey is LFIQSUXPNFFECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-21-4-5-25(34-30(39)23-6-9-33-28(17-23)31(2,3)20-32)19-26(21)24-16-27(22-7-14-40-15-8-22)35-29(18-24)36(10-12-37)11-13-38/h4-6,9,16-19,22,37-38H,7-8,10-15H2,1-3H3,(H,34,39).

What are the key properties of N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[bis(2-hydroxyethyl)amino]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134609653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).