1-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one

C27H31ClF2N6O — CID 135255559

About 1-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one

1-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one (PubChem CID 135255559) has the molecular formula C27H31ClF2N6O and a molecular weight of 529.04 g/mol. Its IUPAC name is 1-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 135255559
• Molecular Formula: C27H31ClF2N6O
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.22
• IUPAC Name: 1-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C(F)(F)C1
• InChI: InChI=1S/C27H31ClF2N6O/c1-2-24(37)36-11-10-17(27(29,30)16-36)13-31-18-6-5-7-19(12-18)34-26-33-15-22(28)25(35-26)21-14-32-23-9-4-3-8-20(21)23/h2-4,8-9,14-15,17-19,31-32H,1,5-7,10-13,16H2,(H,33,34,35)/t17?,18-,19+/m0/s1
• InChIKey: FGWMLYASPZVDCB-JLMCIHFGSA-N
• XLogP: 5.26
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one (CID 135255559) is 1-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C(F)(F)C1.

What is the InChIKey of 1-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one?

The InChIKey is FGWMLYASPZVDCB-JLMCIHFGSA-N. The full InChI is InChI=1S/C27H31ClF2N6O/c1-2-24(37)36-11-10-17(27(29,30)16-36)13-31-18-6-5-7-19(12-18)34-26-33-15-22(28)25(35-26)21-14-32-23-9-4-3-8-20(21)23/h2-4,8-9,14-15,17-19,31-32H,1,5-7,10-13,16H2,(H,33,34,35)/t17?,18-,19+/m0/s1.

What are the key properties of 1-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one?

1-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one has a molecular weight of 529.04 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3,3-difluoropiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135255559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).