8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxyethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one

C29H36Cl2N6O4 — CID 144899592

About 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxyethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one

8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxyethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 144899592) has the molecular formula C29H36Cl2N6O4 and a molecular weight of 603.55 g/mol. Its IUPAC name is 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxyethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxyethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 144899592
• Molecular Formula: C29H36Cl2N6O4
• Molecular Weight: 603.55 g/mol
• Exact Mass: 602.22
• IUPAC Name: 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxyethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=C)N1CC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NCCCN(C)C)nc32)C1
• InChI: InChI=1S/C29H36Cl2N6O4/c1-7-18(2)36-16-20(17-36)41-12-11-37-27-19(15-33-29(34-27)32-9-8-10-35(3)4)13-21(28(37)38)24-25(30)22(39-5)14-23(40-6)26(24)31/h7,13-15,20H,1-2,8-12,16-17H2,3-6H3,(H,32,33,34)
• InChIKey: WARCVXKZEWLBOJ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 93.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.55
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxyethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxyethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one (CID 144899592) is 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxyethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxyethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxyethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one is C=CC(=C)N1CC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NCCCN(C)C)nc32)C1.

What is the InChIKey of 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxyethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is WARCVXKZEWLBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N6O4/c1-7-18(2)36-16-20(17-36)41-12-11-37-27-19(15-33-29(34-27)32-9-8-10-35(3)4)13-21(28(37)38)24-25(30)22(39-5)14-23(40-6)26(24)31/h7,13-15,20H,1-2,8-12,16-17H2,3-6H3,(H,32,33,34).

What are the key properties of 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxyethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one?

8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxyethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 603.55 g/mol, XLogP of 4.55, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxyethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 144899592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).