N-[1-(3-chloro-4-cyanophenyl)-1,3-diiminopropan-2-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C23H25ClN8O2 — CID 123390306

About N-[1-(3-chloro-4-cyanophenyl)-1,3-diiminopropan-2-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[1-(3-chloro-4-cyanophenyl)-1,3-diiminopropan-2-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 123390306) has the molecular formula C23H25ClN8O2 and a molecular weight of 480.96 g/mol. Its IUPAC name is N-[1-(3-chloro-4-cyanophenyl)-1,3-diiminopropan-2-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-chloro-4-cyanophenyl)-1,3-diiminopropan-2-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 123390306
• Molecular Formula: C23H25ClN8O2
• Molecular Weight: 480.96 g/mol
• Exact Mass: 480.18
• IUPAC Name: N-[1-(3-chloro-4-cyanophenyl)-1,3-diiminopropan-2-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: [H]/N=C/C(NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)/C(=N/[H])c1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C23H25ClN8O2/c24-18-9-14(1-2-15(18)10-25)21(27)19(11-26)31-23(33)32-6-3-16-12-28-22(30-20(16)13-32)29-17-4-7-34-8-5-17/h1-2,9,11-12,17,19,26-27H,3-8,13H2,(H,31,33)(H,28,29,30)/b26-11+,27-21+
• InChIKey: GNQYHSXMJKSYIZ-BFZULCRRSA-N
• XLogP: 2.75
• TPSA: 150.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.96
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-cyanophenyl)-1,3-diiminopropan-2-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[1-(3-chloro-4-cyanophenyl)-1,3-diiminopropan-2-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 123390306) is N-[1-(3-chloro-4-cyanophenyl)-1,3-diiminopropan-2-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[1-(3-chloro-4-cyanophenyl)-1,3-diiminopropan-2-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[1-(3-chloro-4-cyanophenyl)-1,3-diiminopropan-2-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is [H]/N=C/C(NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)/C(=N/[H])c1ccc(C#N)c(Cl)c1.

What is the InChIKey of N-[1-(3-chloro-4-cyanophenyl)-1,3-diiminopropan-2-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The InChIKey is GNQYHSXMJKSYIZ-BFZULCRRSA-N. The full InChI is InChI=1S/C23H25ClN8O2/c24-18-9-14(1-2-15(18)10-25)21(27)19(11-26)31-23(33)32-6-3-16-12-28-22(30-20(16)13-32)29-17-4-7-34-8-5-17/h1-2,9,11-12,17,19,26-27H,3-8,13H2,(H,31,33)(H,28,29,30)/b26-11+,27-21+.

What are the key properties of N-[1-(3-chloro-4-cyanophenyl)-1,3-diiminopropan-2-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

N-[1-(3-chloro-4-cyanophenyl)-1,3-diiminopropan-2-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 480.96 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-chloro-4-cyanophenyl)-1,3-diiminopropan-2-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123390306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).