8-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)-ethylamino]ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

C29H36Cl2N6O3 — CID 144899558

About 8-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)-ethylamino]ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

8-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)-ethylamino]ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 144899558) has the molecular formula C29H36Cl2N6O3 and a molecular weight of 587.55 g/mol. Its IUPAC name is 8-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)-ethylamino]ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)-ethylamino]ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 144899558
• Molecular Formula: C29H36Cl2N6O3
• Molecular Weight: 587.55 g/mol
• Exact Mass: 586.22
• IUPAC Name: 8-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)-ethylamino]ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=C)N1CCC(N(CC)CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1
• InChI: InChI=1S/C29H36Cl2N6O3/c1-7-18(3)36-11-9-20(10-12-36)35(8-2)13-14-37-27-19(17-33-29(32-4)34-27)15-21(28(37)38)24-25(30)22(39-5)16-23(40-6)26(24)31/h7,15-17,20H,1,3,8-14H2,2,4-6H3,(H,32,33,34)
• InChIKey: ILSNUFSJGXEONL-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)-ethylamino]ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)-ethylamino]ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one (CID 144899558) is 8-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)-ethylamino]ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)-ethylamino]ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)-ethylamino]ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one is C=CC(=C)N1CCC(N(CC)CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1.

What is the InChIKey of 8-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)-ethylamino]ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ILSNUFSJGXEONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N6O3/c1-7-18(3)36-11-9-20(10-12-36)35(8-2)13-14-37-27-19(17-33-29(32-4)34-27)15-21(28(37)38)24-25(30)22(39-5)16-23(40-6)26(24)31/h7,15-17,20H,1,3,8-14H2,2,4-6H3,(H,32,33,34).

What are the key properties of 8-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)-ethylamino]ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?

8-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)-ethylamino]ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 587.55 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(1-buta-1,3-dien-2-ylpiperidin-4-yl)-ethylamino]ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 144899558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).