2-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol;5-piperidin-1-ylpyridine-2-carbonitrile

C31H40N6O — CID 144513173

About 2-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol;5-piperidin-1-ylpyridine-2-carbonitrile

2-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol;5-piperidin-1-ylpyridine-2-carbonitrile (PubChem CID 144513173) has the molecular formula C31H40N6O and a molecular weight of 512.70 g/mol. Its IUPAC name is 2-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol;5-piperidin-1-ylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol;5-piperidin-1-ylpyridine-2-carbonitrile
• PubChem CID: 144513173
• Molecular Formula: C31H40N6O
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.33
• IUPAC Name: 2-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol;5-piperidin-1-ylpyridine-2-carbonitrile
• SMILES: CC(C)(O)c1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3N)c2)c1.N#Cc1ccc(N2CCCCC2)cn1
• InChI: InChI=1S/C20H27N3O.C11H13N3/c1-20(2,24)16-7-5-6-14(12-16)15-10-11-22-19(13-15)23-18-9-4-3-8-17(18)21;12-8-10-4-5-11(9-13-10)14-6-2-1-3-7-14/h5-7,10-13,17-18,24H,3-4,8-9,21H2,1-2H3,(H,22,23);4-5,9H,1-3,6-7H2/t17-,18-;/m1./s1
• InChIKey: BOBJVSXGYNUIFG-JAXOOIEVSA-N
• XLogP: 5.60
• TPSA: 111.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol;5-piperidin-1-ylpyridine-2-carbonitrile?

The IUPAC name of 2-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol;5-piperidin-1-ylpyridine-2-carbonitrile (CID 144513173) is 2-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol;5-piperidin-1-ylpyridine-2-carbonitrile.

What is the SMILES notation for 2-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol;5-piperidin-1-ylpyridine-2-carbonitrile?

The canonical SMILES for 2-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol;5-piperidin-1-ylpyridine-2-carbonitrile is CC(C)(O)c1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3N)c2)c1.N#Cc1ccc(N2CCCCC2)cn1.

What is the InChIKey of 2-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol;5-piperidin-1-ylpyridine-2-carbonitrile?

The InChIKey is BOBJVSXGYNUIFG-JAXOOIEVSA-N. The full InChI is InChI=1S/C20H27N3O.C11H13N3/c1-20(2,24)16-7-5-6-14(12-16)15-10-11-22-19(13-15)23-18-9-4-3-8-17(18)21;12-8-10-4-5-11(9-13-10)14-6-2-1-3-7-14/h5-7,10-13,17-18,24H,3-4,8-9,21H2,1-2H3,(H,22,23);4-5,9H,1-3,6-7H2/t17-,18-;/m1./s1.

What are the key properties of 2-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol;5-piperidin-1-ylpyridine-2-carbonitrile?

2-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol;5-piperidin-1-ylpyridine-2-carbonitrile has a molecular weight of 512.70 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol;5-piperidin-1-ylpyridine-2-carbonitrile is sourced from PubChem (CID 144513173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).