1-[4-[3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one

C26H33ClN6O3 — CID 126577019

About 1-[4-[3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 126577019) has the molecular formula C26H33ClN6O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is 1-[4-[3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 126577019
• Molecular Formula: C26H33ClN6O3
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.23
• IUPAC Name: 1-[4-[3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(CCCN2CC(c3cc(OC)cc(OC)c3Cl)=Cc3cnc(NC)nc32)CC1
• InChI: InChI=1S/C26H33ClN6O3/c1-5-23(34)32-11-9-31(10-12-32)7-6-8-33-17-19(13-18-16-29-26(28-2)30-25(18)33)21-14-20(35-3)15-22(36-4)24(21)27/h5,13-16H,1,6-12,17H2,2-4H3,(H,28,29,30)
• InChIKey: VERLCPHSYIGCGO-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one (CID 126577019) is 1-[4-[3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCN2CC(c3cc(OC)cc(OC)c3Cl)=Cc3cnc(NC)nc32)CC1.

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

The InChIKey is VERLCPHSYIGCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O3/c1-5-23(34)32-11-9-31(10-12-32)7-6-8-33-17-19(13-18-16-29-26(28-2)30-25(18)33)21-14-20(35-3)15-22(36-4)24(21)27/h5,13-16H,1,6-12,17H2,2-4H3,(H,28,29,30).

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

1-[4-[3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 513.04 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126577019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).