(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one

C37H54F2N6O — CID 126706049

About (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one

(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one (PubChem CID 126706049) has the molecular formula C37H54F2N6O and a molecular weight of 636.88 g/mol. Its IUPAC name is (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one.

Molecular Properties

• Compound Name: (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one
• PubChem CID: 126706049
• Molecular Formula: C37H54F2N6O
• Molecular Weight: 636.88 g/mol
• Exact Mass: 636.43
• IUPAC Name: (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one
• SMILES: CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1
• InChI: InChI=1S/C37H54F2N6O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(46)44-24-20-31(21-25-44)32-28-34(42-33-27-30(2)19-23-40-33)43-36(41-32)45-26-22-37(38,39)29-45/h7-8,10-11,19,23,27-28,31H,3-6,9,12-18,20-22,24-26,29H2,1-2H3,(H,40,41,42,43)/b8-7+,11-10-
• InChIKey: GMEIUFCRQAXTQQ-LFOHPMNASA-N
• XLogP: 9.29
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.88
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one?

The IUPAC name of (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one (CID 126706049) is (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one.

What is the SMILES notation for (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one?

The canonical SMILES for (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one is CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1.

What is the InChIKey of (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one?

The InChIKey is GMEIUFCRQAXTQQ-LFOHPMNASA-N. The full InChI is InChI=1S/C37H54F2N6O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(46)44-24-20-31(21-25-44)32-28-34(42-33-27-30(2)19-23-40-33)43-36(41-32)45-26-22-37(38,39)29-45/h7-8,10-11,19,23,27-28,31H,3-6,9,12-18,20-22,24-26,29H2,1-2H3,(H,40,41,42,43)/b8-7+,11-10-.

What are the key properties of (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one?

(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one has a molecular weight of 636.88 g/mol, XLogP of 9.29, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one is sourced from PubChem (CID 126706049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).