1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C31H36F2N6O — CID 170308066

About 1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 170308066) has the molecular formula C31H36F2N6O and a molecular weight of 546.67 g/mol. Its IUPAC name is 1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• PubChem CID: 170308066
• Molecular Formula: C31H36F2N6O
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.29
• IUPAC Name: 1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• SMILES: C=CCCCCOc1nc2ncnc(NCCc3cccc(C(F)(F)C4CCNCC4)c3)c2cc1C1(C#N)CC1
• InChI: InChI=1S/C31H36F2N6O/c1-2-3-4-5-17-40-29-26(30(20-34)12-13-30)19-25-27(37-21-38-28(25)39-29)36-16-9-22-7-6-8-24(18-22)31(32,33)23-10-14-35-15-11-23/h2,6-8,18-19,21,23,35H,1,3-5,9-17H2,(H,36,37,38,39)
• InChIKey: NKWYBIOKOZGTAH-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 170308066) is 1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is C=CCCCCOc1nc2ncnc(NCCc3cccc(C(F)(F)C4CCNCC4)c3)c2cc1C1(C#N)CC1.

What is the InChIKey of 1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The InChIKey is NKWYBIOKOZGTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O/c1-2-3-4-5-17-40-29-26(30(20-34)12-13-30)19-25-27(37-21-38-28(25)39-29)36-16-9-22-7-6-8-24(18-22)31(32,33)23-10-14-35-15-11-23/h2,6-8,18-19,21,23,35H,1,3-5,9-17H2,(H,36,37,38,39).

What are the key properties of 1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 546.67 g/mol, XLogP of 6.06, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-hex-5-enoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 170308066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).