4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-6-morpholin-4-yl-5-nitro-3-pyridinyl)-5-methylpyrimidin-2-amine

C27H31N9O4 — CID 162778825

About 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-6-morpholin-4-yl-5-nitro-3-pyridinyl)-5-methylpyrimidin-2-amine

4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-6-morpholin-4-yl-5-nitro-3-pyridinyl)-5-methylpyrimidin-2-amine (PubChem CID 162778825) has the molecular formula C27H31N9O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-6-morpholin-4-yl-5-nitro-3-pyridinyl)-5-methylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-6-morpholin-4-yl-5-nitro-3-pyridinyl)-5-methylpyrimidin-2-amine
• PubChem CID: 162778825
• Molecular Formula: C27H31N9O4
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.25
• IUPAC Name: 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-6-morpholin-4-yl-5-nitro-3-pyridinyl)-5-methylpyrimidin-2-amine
• SMILES: COc1nc(N2CCOCC2)c([N+](=O)[O-])cc1Nc1ncc(C)c(-n2cc(CN(C)C)c(-c3ccccc3)n2)n1
• InChI: InChI=1S/C27H31N9O4/c1-18-15-28-27(29-21-14-22(36(37)38)25(30-26(21)39-4)34-10-12-40-13-11-34)31-24(18)35-17-20(16-33(2)3)23(32-35)19-8-6-5-7-9-19/h5-9,14-15,17H,10-13,16H2,1-4H3,(H,28,29,31)
• InChIKey: DCVDOSLJGQEXMX-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 136.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-6-morpholin-4-yl-5-nitro-3-pyridinyl)-5-methylpyrimidin-2-amine?

The IUPAC name of 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-6-morpholin-4-yl-5-nitro-3-pyridinyl)-5-methylpyrimidin-2-amine (CID 162778825) is 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-6-morpholin-4-yl-5-nitro-3-pyridinyl)-5-methylpyrimidin-2-amine.

What is the SMILES notation for 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-6-morpholin-4-yl-5-nitro-3-pyridinyl)-5-methylpyrimidin-2-amine?

The canonical SMILES for 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-6-morpholin-4-yl-5-nitro-3-pyridinyl)-5-methylpyrimidin-2-amine is COc1nc(N2CCOCC2)c([N+](=O)[O-])cc1Nc1ncc(C)c(-n2cc(CN(C)C)c(-c3ccccc3)n2)n1.

What is the InChIKey of 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-6-morpholin-4-yl-5-nitro-3-pyridinyl)-5-methylpyrimidin-2-amine?

The InChIKey is DCVDOSLJGQEXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O4/c1-18-15-28-27(29-21-14-22(36(37)38)25(30-26(21)39-4)34-10-12-40-13-11-34)31-24(18)35-17-20(16-33(2)3)23(32-35)19-8-6-5-7-9-19/h5-9,14-15,17H,10-13,16H2,1-4H3,(H,28,29,31).

What are the key properties of 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-6-morpholin-4-yl-5-nitro-3-pyridinyl)-5-methylpyrimidin-2-amine?

4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-6-morpholin-4-yl-5-nitro-3-pyridinyl)-5-methylpyrimidin-2-amine has a molecular weight of 545.60 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-6-morpholin-4-yl-5-nitro-3-pyridinyl)-5-methylpyrimidin-2-amine is sourced from PubChem (CID 162778825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).