5-amino-1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]pyrazole-4-carboxamide

C28H31N9O — CID 59785371

About 5-amino-1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]pyrazole-4-carboxamide

5-amino-1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]pyrazole-4-carboxamide (PubChem CID 59785371) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is 5-amino-1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]pyrazole-4-carboxamide
• PubChem CID: 59785371
• Molecular Formula: C28H31N9O
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.27
• IUPAC Name: 5-amino-1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]pyrazole-4-carboxamide
• SMILES: CN1CC2(C1)CN(c1ccc(NC(=O)c3cnn(-c4nccc(-c5ccc(N(C)C)cc5)n4)c3N)cc1)C2
• InChI: InChI=1S/C28H31N9O/c1-34(2)21-8-4-19(5-9-21)24-12-13-30-27(33-24)37-25(29)23(14-31-37)26(38)32-20-6-10-22(11-7-20)36-17-28(18-36)15-35(3)16-28/h4-14H,15-18,29H2,1-3H3,(H,32,38)
• InChIKey: NLMJPAPVRXOSDP-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 108.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]pyrazole-4-carboxamide (CID 59785371) is 5-amino-1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]pyrazole-4-carboxamide is CN1CC2(C1)CN(c1ccc(NC(=O)c3cnn(-c4nccc(-c5ccc(N(C)C)cc5)n4)c3N)cc1)C2.

What is the InChIKey of 5-amino-1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]pyrazole-4-carboxamide?

The InChIKey is NLMJPAPVRXOSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c1-34(2)21-8-4-19(5-9-21)24-12-13-30-27(33-24)37-25(29)23(14-31-37)26(38)32-20-6-10-22(11-7-20)36-17-28(18-36)15-35(3)16-28/h4-14H,15-18,29H2,1-3H3,(H,32,38).

What are the key properties of 5-amino-1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]pyrazole-4-carboxamide?

5-amino-1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]pyrazole-4-carboxamide has a molecular weight of 509.62 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 59785371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).