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

C27H31ClN6O5 — CID 118295900

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

N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide (PubChem CID 118295900) has the molecular formula C27H31ClN6O5 and a molecular weight of 555.04 g/mol. Its IUPAC name is N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide
• PubChem CID: 118295900
• Molecular Formula: C27H31ClN6O5
• Molecular Weight: 555.04 g/mol
• Exact Mass: 554.20
• IUPAC Name: N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CN(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC4CCOC4)nc32)C1
• InChI: InChI=1S/C27H31ClN6O5/c1-4-23(35)30-18-13-33(14-18)6-7-34-25-16(12-29-27(32-25)31-17-5-8-39-15-17)9-21(26(34)36)20-10-19(37-2)11-22(38-3)24(20)28/h4,9-12,17-18H,1,5-8,13-15H2,2-3H3,(H,30,35)(H,29,31,32)
• InChIKey: TUSYMKUCRKZOMM-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.04
LogP ≤ 5	2.32
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-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide?

The IUPAC name of N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide (CID 118295900) is N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(oxolan-3-ylamino)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-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC4CCOC4)nc32)C1.

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

The InChIKey is TUSYMKUCRKZOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O5/c1-4-23(35)30-18-13-33(14-18)6-7-34-25-16(12-29-27(32-25)31-17-5-8-39-15-17)9-21(26(34)36)20-10-19(37-2)11-22(38-3)24(20)28/h4,9-12,17-18H,1,5-8,13-15H2,2-3H3,(H,30,35)(H,29,31,32).

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

N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide has a molecular weight of 555.04 g/mol, XLogP of 2.32, 10 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-chloro-3,5-dimethoxyphenyl)-7-oxo-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 118295900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).