2-amino-4-chloro-8-[(4,5-dimethoxy-2-pyridinyl)methyl]-6-(piperidin-4-ylmethylidene)-7H-pyrido[2,3-d]pyrimidin-5-one

C21H25ClN6O3 — CID 76739368

About 2-amino-4-chloro-8-[(4,5-dimethoxy-2-pyridinyl)methyl]-6-(piperidin-4-ylmethylidene)-7H-pyrido[2,3-d]pyrimidin-5-one

2-amino-4-chloro-8-[(4,5-dimethoxy-2-pyridinyl)methyl]-6-(piperidin-4-ylmethylidene)-7H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 76739368) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-amino-4-chloro-8-[(4,5-dimethoxy-2-pyridinyl)methyl]-6-(piperidin-4-ylmethylidene)-7H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-amino-4-chloro-8-[(4,5-dimethoxy-2-pyridinyl)methyl]-6-(piperidin-4-ylmethylidene)-7H-pyrido[2,3-d]pyrimidin-5-one
• PubChem CID: 76739368
• Molecular Formula: C21H25ClN6O3
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.17
• IUPAC Name: 2-amino-4-chloro-8-[(4,5-dimethoxy-2-pyridinyl)methyl]-6-(piperidin-4-ylmethylidene)-7H-pyrido[2,3-d]pyrimidin-5-one
• SMILES: COc1cnc(CN2CC(=CC3CCNCC3)C(=O)c3c(Cl)nc(N)nc32)cc1OC
• InChI: InChI=1S/C21H25ClN6O3/c1-30-15-8-14(25-9-16(15)31-2)11-28-10-13(7-12-3-5-24-6-4-12)18(29)17-19(22)26-21(23)27-20(17)28/h7-9,12,24H,3-6,10-11H2,1-2H3,(H2,23,26,27)
• InChIKey: QOGIGSWRLFMJKZ-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 115.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.92
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-8-[(4,5-dimethoxy-2-pyridinyl)methyl]-6-(piperidin-4-ylmethylidene)-7H-pyrido[2,3-d]pyrimidin-5-one?

The IUPAC name of 2-amino-4-chloro-8-[(4,5-dimethoxy-2-pyridinyl)methyl]-6-(piperidin-4-ylmethylidene)-7H-pyrido[2,3-d]pyrimidin-5-one (CID 76739368) is 2-amino-4-chloro-8-[(4,5-dimethoxy-2-pyridinyl)methyl]-6-(piperidin-4-ylmethylidene)-7H-pyrido[2,3-d]pyrimidin-5-one.

What is the SMILES notation for 2-amino-4-chloro-8-[(4,5-dimethoxy-2-pyridinyl)methyl]-6-(piperidin-4-ylmethylidene)-7H-pyrido[2,3-d]pyrimidin-5-one?

The canonical SMILES for 2-amino-4-chloro-8-[(4,5-dimethoxy-2-pyridinyl)methyl]-6-(piperidin-4-ylmethylidene)-7H-pyrido[2,3-d]pyrimidin-5-one is COc1cnc(CN2CC(=CC3CCNCC3)C(=O)c3c(Cl)nc(N)nc32)cc1OC.

What is the InChIKey of 2-amino-4-chloro-8-[(4,5-dimethoxy-2-pyridinyl)methyl]-6-(piperidin-4-ylmethylidene)-7H-pyrido[2,3-d]pyrimidin-5-one?

The InChIKey is QOGIGSWRLFMJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-30-15-8-14(25-9-16(15)31-2)11-28-10-13(7-12-3-5-24-6-4-12)18(29)17-19(22)26-21(23)27-20(17)28/h7-9,12,24H,3-6,10-11H2,1-2H3,(H2,23,26,27).

What are the key properties of 2-amino-4-chloro-8-[(4,5-dimethoxy-2-pyridinyl)methyl]-6-(piperidin-4-ylmethylidene)-7H-pyrido[2,3-d]pyrimidin-5-one?

2-amino-4-chloro-8-[(4,5-dimethoxy-2-pyridinyl)methyl]-6-(piperidin-4-ylmethylidene)-7H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 444.92 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-chloro-8-[(4,5-dimethoxy-2-pyridinyl)methyl]-6-(piperidin-4-ylmethylidene)-7H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 76739368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).