6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one

C30H37ClN6O5 — CID 118295972

About 6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118295972) has the molecular formula C30H37ClN6O5 and a molecular weight of 597.12 g/mol. Its IUPAC name is 6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 118295972
• Molecular Formula: C30H37ClN6O5
• Molecular Weight: 597.12 g/mol
• Exact Mass: 596.25
• IUPAC Name: 6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCN(CCCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC4CCOCC4)nc32)CC1
• InChI: InChI=1S/C30H37ClN6O5/c1-4-26(38)36-12-10-35(11-13-36)8-5-9-37-28-20(19-32-30(34-28)33-21-6-14-42-15-7-21)16-24(29(37)39)23-17-22(40-2)18-25(41-3)27(23)31/h4,16-19,21H,1,5-15H2,2-3H3,(H,32,33,34)
• InChIKey: HGUFBZQRVSFTRA-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 111.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.12
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
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 6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one (CID 118295972) is 6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCN(CCCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC4CCOCC4)nc32)CC1.

What is the InChIKey of 6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is HGUFBZQRVSFTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O5/c1-4-26(38)36-12-10-35(11-13-36)8-5-9-37-28-20(19-32-30(34-28)33-21-6-14-42-15-7-21)16-24(29(37)39)23-17-22(40-2)18-25(41-3)27(23)31/h4,16-19,21H,1,5-15H2,2-3H3,(H,32,33,34).

What are the key properties of 6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one?

6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 597.12 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118295972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).