N-[(1S,2R)-5-cycloheptyl-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide

C32H39Cl2N5O4 — CID 155110047

About N-[(1S,2R)-5-cycloheptyl-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide

N-[(1S,2R)-5-cycloheptyl-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 155110047) has the molecular formula C32H39Cl2N5O4 and a molecular weight of 628.60 g/mol. Its IUPAC name is N-[(1S,2R)-5-cycloheptyl-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-5-cycloheptyl-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 155110047
• Molecular Formula: C32H39Cl2N5O4
• Molecular Weight: 628.60 g/mol
• Exact Mass: 627.24
• IUPAC Name: N-[(1S,2R)-5-cycloheptyl-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CC(C2CCCCCC2)CC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
• InChI: InChI=1S/C32H39Cl2N5O4/c1-5-26(40)36-23-15-19(18-10-8-6-7-9-11-18)12-13-22(23)37-32-35-17-20-14-21(31(41)39(2)30(20)38-32)27-28(33)24(42-3)16-25(43-4)29(27)34/h5,14,16-19,22-23H,1,6-13,15H2,2-4H3,(H,36,40)(H,35,37,38)/t19?,22-,23+/m1/s1
• InChIKey: KVGBTLFFAGTJDJ-XDQLBQEWSA-N
• XLogP: 6.54
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.60
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-5-cycloheptyl-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[(1S,2R)-5-cycloheptyl-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide (CID 155110047) is N-[(1S,2R)-5-cycloheptyl-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[(1S,2R)-5-cycloheptyl-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[(1S,2R)-5-cycloheptyl-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)N[C@H]1CC(C2CCCCCC2)CC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1.

What is the InChIKey of N-[(1S,2R)-5-cycloheptyl-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide?

The InChIKey is KVGBTLFFAGTJDJ-XDQLBQEWSA-N. The full InChI is InChI=1S/C32H39Cl2N5O4/c1-5-26(40)36-23-15-19(18-10-8-6-7-9-11-18)12-13-22(23)37-32-35-17-20-14-21(31(41)39(2)30(20)38-32)27-28(33)24(42-3)16-25(43-4)29(27)34/h5,14,16-19,22-23H,1,6-13,15H2,2-4H3,(H,36,40)(H,35,37,38)/t19?,22-,23+/m1/s1.

What are the key properties of N-[(1S,2R)-5-cycloheptyl-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide?

N-[(1S,2R)-5-cycloheptyl-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 628.60 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-5-cycloheptyl-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 155110047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).