(3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone

C27H34N8O2 — CID 156640824

About (3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone

(3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone (PubChem CID 156640824) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is (3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone
• PubChem CID: 156640824
• Molecular Formula: C27H34N8O2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.28
• IUPAC Name: (3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone
• SMILES: Cc1cc(C)cc(Nc2ncc3c(n2)CCN(C2CCN(C(=O)c4ccc(NN)c(N)c4)CC2O)C3)c1
• InChI: InChI=1S/C27H34N8O2/c1-16-9-17(2)11-20(10-16)31-27-30-13-19-14-34(7-5-22(19)32-27)24-6-8-35(15-25(24)36)26(37)18-3-4-23(33-29)21(28)12-18/h3-4,9-13,24-25,33,36H,5-8,14-15,28-29H2,1-2H3,(H,30,31,32)
• InChIKey: KXLDMNGHEWWNRB-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 145.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone?

The IUPAC name of (3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone (CID 156640824) is (3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone.

What is the SMILES notation for (3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone?

The canonical SMILES for (3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone is Cc1cc(C)cc(Nc2ncc3c(n2)CCN(C2CCN(C(=O)c4ccc(NN)c(N)c4)CC2O)C3)c1.

What is the InChIKey of (3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone?

The InChIKey is KXLDMNGHEWWNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-16-9-17(2)11-20(10-16)31-27-30-13-19-14-34(7-5-22(19)32-27)24-6-8-35(15-25(24)36)26(37)18-3-4-23(33-29)21(28)12-18/h3-4,9-13,24-25,33,36H,5-8,14-15,28-29H2,1-2H3,(H,30,31,32).

What are the key properties of (3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone?

(3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 502.62 g/mol, XLogP of 2.34, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-4-hydrazinylphenyl)-[4-[2-(3,5-dimethylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 156640824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).