N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide

C30H32ClN5O5 — CID 86292512

About N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide

N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 86292512) has the molecular formula C30H32ClN5O5 and a molecular weight of 578.07 g/mol. Its IUPAC name is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• PubChem CID: 86292512
• Molecular Formula: C30H32ClN5O5
• Molecular Weight: 578.07 g/mol
• Exact Mass: 577.21
• IUPAC Name: N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC(C)(C)CO)nc32)cc1
• InChI: InChI=1S/C30H32ClN5O5/c1-6-25(38)33-20-9-7-18(8-10-20)11-12-36-27-19(16-32-29(34-27)35-30(2,3)17-37)13-23(28(36)39)22-14-21(40-4)15-24(41-5)26(22)31/h6-10,13-16,37H,1,11-12,17H2,2-5H3,(H,33,38)(H,32,34,35)
• InChIKey: QJYZNMRXZGSQIJ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 127.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.07
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
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-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (CID 86292512) is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC(C)(C)CO)nc32)cc1.

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

The InChIKey is QJYZNMRXZGSQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O5/c1-6-25(38)33-20-9-7-18(8-10-20)11-12-36-27-19(16-32-29(34-27)35-30(2,3)17-37)13-23(28(36)39)22-14-21(40-4)15-24(41-5)26(22)31/h6-10,13-16,37H,1,11-12,17H2,2-5H3,(H,33,38)(H,32,34,35).

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

N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 578.07 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 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-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86292512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).