N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide

C27H27N7O2 — CID 130405112

About N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide

N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide (PubChem CID 130405112) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
• PubChem CID: 130405112
• Molecular Formula: C27H27N7O2
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.22
• IUPAC Name: N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
• SMILES: Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(N2CCOC[C@@H]2C)c(C#N)c1
• InChI: InChI=1S/C27H27N7O2/c1-17-15-36-8-7-34(17)25-20(12-28)9-21(13-32-25)23-11-22(14-31-18(23)2)33-26(35)19-5-6-30-24(10-19)27(3,4)16-29/h5-6,9-11,13-14,17H,7-8,15H2,1-4H3,(H,33,35)/t17-/m0/s1
• InChIKey: KJNOJIOUUMTPQE-KRWDZBQOSA-N
• XLogP: 4.00
• TPSA: 127.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

The IUPAC name of N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide (CID 130405112) is N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide.

What is the SMILES notation for N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

The canonical SMILES for N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(N2CCOC[C@@H]2C)c(C#N)c1.

What is the InChIKey of N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

The InChIKey is KJNOJIOUUMTPQE-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-17-15-36-8-7-34(17)25-20(12-28)9-21(13-32-25)23-11-22(14-31-18(23)2)33-26(35)19-5-6-30-24(10-19)27(3,4)16-29/h5-6,9-11,13-14,17H,7-8,15H2,1-4H3,(H,33,35)/t17-/m0/s1.

What are the key properties of N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 130405112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).