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

C29H29ClN6O4 — CID 118295932

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

N-[1-[2-[2-anilino-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide (PubChem CID 118295932) has the molecular formula C29H29ClN6O4 and a molecular weight of 561.04 g/mol. Its IUPAC name is N-[1-[2-[2-anilino-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[2-[2-anilino-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide
• PubChem CID: 118295932
• Molecular Formula: C29H29ClN6O4
• Molecular Weight: 561.04 g/mol
• Exact Mass: 560.19
• IUPAC Name: N-[1-[2-[2-anilino-6-(2-chloro-3,5-dimethoxyphenyl)-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(Nc4ccccc4)nc32)C1
• InChI: InChI=1S/C29H29ClN6O4/c1-4-25(37)32-20-16-35(17-20)10-11-36-27-18(15-31-29(34-27)33-19-8-6-5-7-9-19)12-23(28(36)38)22-13-21(39-2)14-24(40-3)26(22)30/h4-9,12-15,20H,1,10-11,16-17H2,2-3H3,(H,32,37)(H,31,33,34)
• InChIKey: HYQGSDBCVWOYKJ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.04
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[2-anilino-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide?

The IUPAC name of N-[1-[2-[2-anilino-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide (CID 118295932) is N-[1-[2-[2-anilino-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[2-[2-anilino-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[1-[2-[2-anilino-6-(2-chloro-3,5-dimethoxyphenyl)-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(Nc4ccccc4)nc32)C1.

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

The InChIKey is HYQGSDBCVWOYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O4/c1-4-25(37)32-20-16-35(17-20)10-11-36-27-18(15-31-29(34-27)33-19-8-6-5-7-9-19)12-23(28(36)38)22-13-21(39-2)14-24(40-3)26(22)30/h4-9,12-15,20H,1,10-11,16-17H2,2-3H3,(H,32,37)(H,31,33,34).

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

N-[1-[2-[2-anilino-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide has a molecular weight of 561.04 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[2-anilino-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 118295932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).