4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-6-[[4-[(dimethylamino)methyl]phenyl]methyl]pyridine-3-carboxamide

C27H31N7O — CID 58440352

About 4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-6-[[4-[(dimethylamino)methyl]phenyl]methyl]pyridine-3-carboxamide

4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-6-[[4-[(dimethylamino)methyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 58440352) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-6-[[4-[(dimethylamino)methyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-6-[[4-[(dimethylamino)methyl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 58440352
• Molecular Formula: C27H31N7O
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.26
• IUPAC Name: 4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-6-[[4-[(dimethylamino)methyl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: CN(C)Cc1ccc(Cc2cc(NC3CCN(c4ccc(C#N)cn4)CC3)c(C(N)=O)cn2)cc1
• InChI: InChI=1S/C27H31N7O/c1-33(2)18-20-5-3-19(4-6-20)13-23-14-25(24(17-30-23)27(29)35)32-22-9-11-34(12-10-22)26-8-7-21(15-28)16-31-26/h3-8,14,16-17,22H,9-13,18H2,1-2H3,(H2,29,35)(H,30,32)
• InChIKey: BDKJZTBREOECJH-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 111.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-6-[[4-[(dimethylamino)methyl]phenyl]methyl]pyridine-3-carboxamide?

The IUPAC name of 4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-6-[[4-[(dimethylamino)methyl]phenyl]methyl]pyridine-3-carboxamide (CID 58440352) is 4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-6-[[4-[(dimethylamino)methyl]phenyl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-6-[[4-[(dimethylamino)methyl]phenyl]methyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-6-[[4-[(dimethylamino)methyl]phenyl]methyl]pyridine-3-carboxamide is CN(C)Cc1ccc(Cc2cc(NC3CCN(c4ccc(C#N)cn4)CC3)c(C(N)=O)cn2)cc1.

What is the InChIKey of 4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-6-[[4-[(dimethylamino)methyl]phenyl]methyl]pyridine-3-carboxamide?

The InChIKey is BDKJZTBREOECJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c1-33(2)18-20-5-3-19(4-6-20)13-23-14-25(24(17-30-23)27(29)35)32-22-9-11-34(12-10-22)26-8-7-21(15-28)16-31-26/h3-8,14,16-17,22H,9-13,18H2,1-2H3,(H2,29,35)(H,30,32).

What are the key properties of 4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-6-[[4-[(dimethylamino)methyl]phenyl]methyl]pyridine-3-carboxamide?

4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-6-[[4-[(dimethylamino)methyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-6-[[4-[(dimethylamino)methyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 58440352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).