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

C24H27ClN6O4 — CID 118296033

About N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-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-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide (PubChem CID 118296033) has the molecular formula C24H27ClN6O4 and a molecular weight of 498.97 g/mol. Its IUPAC name is N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-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-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide
• PubChem CID: 118296033
• Molecular Formula: C24H27ClN6O4
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.18
• IUPAC Name: N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-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(NC)nc32)C1
• InChI: InChI=1S/C24H27ClN6O4/c1-5-20(32)28-15-12-30(13-15)6-7-31-22-14(11-27-24(26-2)29-22)8-18(23(31)33)17-9-16(34-3)10-19(35-4)21(17)25/h5,8-11,15H,1,6-7,12-13H2,2-4H3,(H,28,32)(H,26,27,29)
• InChIKey: FBXDKQFCFPKYSS-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	2.16
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-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-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-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide (CID 118296033) is N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-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-(methylamino)-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-(methylamino)-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(NC)nc32)C1.

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

The InChIKey is FBXDKQFCFPKYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O4/c1-5-20(32)28-15-12-30(13-15)6-7-31-22-14(11-27-24(26-2)29-22)8-18(23(31)33)17-9-16(34-3)10-19(35-4)21(17)25/h5,8-11,15H,1,6-7,12-13H2,2-4H3,(H,28,32)(H,26,27,29).

What are the key properties of N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-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-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide has a molecular weight of 498.97 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 118296033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).