N-[1-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(oxolan-3-yl)ethylamino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide

C29H34Cl2N6O5 — CID 118295854

About N-[1-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(oxolan-3-yl)ethylamino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide

N-[1-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(oxolan-3-yl)ethylamino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide (PubChem CID 118295854) has the molecular formula C29H34Cl2N6O5 and a molecular weight of 617.53 g/mol. Its IUPAC name is N-[1-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(oxolan-3-yl)ethylamino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(oxolan-3-yl)ethylamino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide
• PubChem CID: 118295854
• Molecular Formula: C29H34Cl2N6O5
• Molecular Weight: 617.53 g/mol
• Exact Mass: 616.20
• IUPAC Name: N-[1-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(oxolan-3-yl)ethylamino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CN(CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NCCC4CCOC4)nc32)C1
• InChI: InChI=1S/C29H34Cl2N6O5/c1-4-23(38)34-19-14-36(15-19)8-9-37-27-18(13-33-29(35-27)32-7-5-17-6-10-42-16-17)11-20(28(37)39)24-25(30)21(40-2)12-22(41-3)26(24)31/h4,11-13,17,19H,1,5-10,14-16H2,2-3H3,(H,34,38)(H,32,33,35)
• InChIKey: KDMOICGZPIITGS-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.53
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(oxolan-3-yl)ethylamino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide?

The IUPAC name of N-[1-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(oxolan-3-yl)ethylamino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide (CID 118295854) is N-[1-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(oxolan-3-yl)ethylamino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(oxolan-3-yl)ethylamino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[1-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(oxolan-3-yl)ethylamino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NCCC4CCOC4)nc32)C1.

What is the InChIKey of N-[1-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(oxolan-3-yl)ethylamino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide?

The InChIKey is KDMOICGZPIITGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N6O5/c1-4-23(38)34-19-14-36(15-19)8-9-37-27-18(13-33-29(35-27)32-7-5-17-6-10-42-16-17)11-20(28(37)39)24-25(30)21(40-2)12-22(41-3)26(24)31/h4,11-13,17,19H,1,5-10,14-16H2,2-3H3,(H,34,38)(H,32,33,35).

What are the key properties of N-[1-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(oxolan-3-yl)ethylamino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide?

N-[1-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(oxolan-3-yl)ethylamino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide has a molecular weight of 617.53 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-[2-(oxolan-3-yl)ethylamino]pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 118295854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).