4-[[4-[(Z)-C-(6-fluoro-2-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile

C27H32FN7O2 — CID 168962676

About 4-[[4-[(Z)-C-(6-fluoro-2-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile

4-[[4-[(Z)-C-(6-fluoro-2-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 168962676) has the molecular formula C27H32FN7O2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 4-[[4-[(Z)-C-(6-fluoro-2-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-[(Z)-C-(6-fluoro-2-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
• PubChem CID: 168962676
• Molecular Formula: C27H32FN7O2
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.26
• IUPAC Name: 4-[[4-[(Z)-C-(6-fluoro-2-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
• SMILES: Cc1nc(F)ccc1/C(=N\OC(C)(C)C)C1CCC(N(C)c2nc(=O)n(C)c3ccc(C#N)nc23)CC1
• InChI: InChI=1S/C27H32FN7O2/c1-16-20(12-14-22(28)30-16)23(33-37-27(2,3)4)17-7-10-19(11-8-17)34(5)25-24-21(35(6)26(36)32-25)13-9-18(15-29)31-24/h9,12-14,17,19H,7-8,10-11H2,1-6H3/b33-23-
• InChIKey: QYHDCCXURVQYGL-SNCSUOKWSA-N
• XLogP: 4.26
• TPSA: 109.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-C-(6-fluoro-2-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?

The IUPAC name of 4-[[4-[(Z)-C-(6-fluoro-2-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (CID 168962676) is 4-[[4-[(Z)-C-(6-fluoro-2-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 4-[[4-[(Z)-C-(6-fluoro-2-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 4-[[4-[(Z)-C-(6-fluoro-2-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is Cc1nc(F)ccc1/C(=N\OC(C)(C)C)C1CCC(N(C)c2nc(=O)n(C)c3ccc(C#N)nc23)CC1.

What is the InChIKey of 4-[[4-[(Z)-C-(6-fluoro-2-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?

The InChIKey is QYHDCCXURVQYGL-SNCSUOKWSA-N. The full InChI is InChI=1S/C27H32FN7O2/c1-16-20(12-14-22(28)30-16)23(33-37-27(2,3)4)17-7-10-19(11-8-17)34(5)25-24-21(35(6)26(36)32-25)13-9-18(15-29)31-24/h9,12-14,17,19H,7-8,10-11H2,1-6H3/b33-23-.

What are the key properties of 4-[[4-[(Z)-C-(6-fluoro-2-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?

4-[[4-[(Z)-C-(6-fluoro-2-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 505.60 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(Z)-C-(6-fluoro-2-methyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 168962676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).