N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]prop-2-enamide

C26H25ClN6O4 — CID 86293662

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

N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]prop-2-enamide (PubChem CID 86293662) has the molecular formula C26H25ClN6O4 and a molecular weight of 520.98 g/mol. Its IUPAC name is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]prop-2-enamide
• PubChem CID: 86293662
• Molecular Formula: C26H25ClN6O4
• Molecular Weight: 520.98 g/mol
• Exact Mass: 520.16
• IUPAC Name: N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)ccn1
• InChI: InChI=1S/C26H25ClN6O4/c1-5-22(34)31-21-10-15(6-8-29-21)7-9-33-24-16(14-30-26(28-2)32-24)11-19(25(33)35)18-12-17(36-3)13-20(37-4)23(18)27/h5-6,8,10-14H,1,7,9H2,2-4H3,(H,28,30,32)(H,29,31,34)
• InChIKey: KJOLPDSSWBMMCH-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.98
LogP ≤ 5	3.93
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-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]prop-2-enamide?

The IUPAC name of N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]prop-2-enamide (CID 86293662) is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)ccn1.

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

The InChIKey is KJOLPDSSWBMMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O4/c1-5-22(34)31-21-10-15(6-8-29-21)7-9-33-24-16(14-30-26(28-2)32-24)11-19(25(33)35)18-12-17(36-3)13-20(37-4)23(18)27/h5-6,8,10-14H,1,7,9H2,2-4H3,(H,28,30,32)(H,29,31,34).

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

N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 520.98 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 86293662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).