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

C30H32ClN7O4 — CID 118295801

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

6-(2-chloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118295801) has the molecular formula C30H32ClN7O4 and a molecular weight of 590.08 g/mol. Its IUPAC name is 6-(2-chloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 118295801
• Molecular Formula: C30H32ClN7O4
• Molecular Weight: 590.08 g/mol
• Exact Mass: 589.22
• IUPAC Name: 6-(2-chloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCN(CCCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(Nc4ccccn4)nc32)CC1
• InChI: InChI=1S/C30H32ClN7O4/c1-4-26(39)37-14-12-36(13-15-37)10-7-11-38-28-20(19-33-30(35-28)34-25-8-5-6-9-32-25)16-23(29(38)40)22-17-21(41-2)18-24(42-3)27(22)31/h4-6,8-9,16-19H,1,7,10-15H2,2-3H3,(H,32,33,34,35)
• InChIKey: HZIAJKJBTRYTIC-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 114.71 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	590.08
LogP ≤ 5	3.99
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)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 118295801) is 6-(2-chloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(2-chloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCN(CCCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(Nc4ccccn4)nc32)CC1.

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

The InChIKey is HZIAJKJBTRYTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN7O4/c1-4-26(39)37-14-12-36(13-15-37)10-7-11-38-28-20(19-33-30(35-28)34-25-8-5-6-9-32-25)16-23(29(38)40)22-17-21(41-2)18-24(42-3)27(22)31/h4-6,8-9,16-19H,1,7,10-15H2,2-3H3,(H,32,33,34,35).

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

6-(2-chloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 590.08 g/mol, XLogP of 3.99, 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)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118295801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).