N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide

C28H33ClN6O5 — CID 118295920

About N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide

N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide (PubChem CID 118295920) has the molecular formula C28H33ClN6O5 and a molecular weight of 569.06 g/mol. Its IUPAC name is N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[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)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide
• PubChem CID: 118295920
• Molecular Formula: C28H33ClN6O5
• Molecular Weight: 569.06 g/mol
• Exact Mass: 568.22
• IUPAC Name: N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[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(NC4CCOCC4)nc32)C1
• InChI: InChI=1S/C28H33ClN6O5/c1-4-24(36)31-19-15-34(16-19)7-8-35-26-17(14-30-28(33-26)32-18-5-9-40-10-6-18)11-22(27(35)37)21-12-20(38-2)13-23(39-3)25(21)29/h4,11-14,18-19H,1,5-10,15-16H2,2-3H3,(H,31,36)(H,30,32,33)
• InChIKey: WZGDNJFQVXLSRK-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.06
LogP ≤ 5	2.71
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)-2-(oxan-4-ylamino)-7-oxopyrido[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)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide (CID 118295920) is N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[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)-2-(oxan-4-ylamino)-7-oxopyrido[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)-2-(oxan-4-ylamino)-7-oxopyrido[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(NC4CCOCC4)nc32)C1.

What is the InChIKey of N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide?

The InChIKey is WZGDNJFQVXLSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O5/c1-4-24(36)31-19-15-34(16-19)7-8-35-26-17(14-30-28(33-26)32-18-5-9-40-10-6-18)11-22(27(35)37)21-12-20(38-2)13-23(39-3)25(21)29/h4,11-14,18-19H,1,5-10,15-16H2,2-3H3,(H,31,36)(H,30,32,33).

What are the key properties of N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide?

N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide has a molecular weight of 569.06 g/mol, XLogP of 2.71, 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)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 118295920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).