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

C29H30ClN5O6 — CID 86292908

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

N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 86292908) has the molecular formula C29H30ClN5O6 and a molecular weight of 580.04 g/mol. Its IUPAC name is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(1,3-dihydroxypropan-2-ylamino)-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-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• PubChem CID: 86292908
• Molecular Formula: C29H30ClN5O6
• Molecular Weight: 580.04 g/mol
• Exact Mass: 579.19
• IUPAC Name: N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(1,3-dihydroxypropan-2-ylamino)-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(CO)CO)nc32)cc1
• InChI: InChI=1S/C29H30ClN5O6/c1-4-25(38)32-19-7-5-17(6-8-19)9-10-35-27-18(14-31-29(34-27)33-20(15-36)16-37)11-23(28(35)39)22-12-21(40-2)13-24(41-3)26(22)30/h4-8,11-14,20,36-37H,1,9-10,15-16H2,2-3H3,(H,32,38)(H,31,33,34)
• InChIKey: CNQNKVBGHVLNCI-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 147.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.04
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
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-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(1,3-dihydroxypropan-2-ylamino)-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-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (CID 86292908) is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(1,3-dihydroxypropan-2-ylamino)-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-(1,3-dihydroxypropan-2-ylamino)-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-(1,3-dihydroxypropan-2-ylamino)-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(CO)CO)nc32)cc1.

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

The InChIKey is CNQNKVBGHVLNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O6/c1-4-25(38)32-19-7-5-17(6-8-19)9-10-35-27-18(14-31-29(34-27)33-20(15-36)16-37)11-23(28(35)39)22-12-21(40-2)13-24(41-3)26(22)30/h4-8,11-14,20,36-37H,1,9-10,15-16H2,2-3H3,(H,32,38)(H,31,33,34).

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

N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 580.04 g/mol, XLogP of 3.26, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86292908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).