4-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-6-N-cyclopropyl-5-fluoro-6-N-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-1H-pyrimidine-4,6-diamine

C30H33F2N7 — CID 172709128

About 4-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-6-N-cyclopropyl-5-fluoro-6-N-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-1H-pyrimidine-4,6-diamine

4-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-6-N-cyclopropyl-5-fluoro-6-N-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-1H-pyrimidine-4,6-diamine (PubChem CID 172709128) has the molecular formula C30H33F2N7 and a molecular weight of 529.64 g/mol. Its IUPAC name is 4-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-6-N-cyclopropyl-5-fluoro-6-N-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-1H-pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-6-N-cyclopropyl-5-fluoro-6-N-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-1H-pyrimidine-4,6-diamine
• PubChem CID: 172709128
• Molecular Formula: C30H33F2N7
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.28
• IUPAC Name: 4-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-6-N-cyclopropyl-5-fluoro-6-N-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-1H-pyrimidine-4,6-diamine
• SMILES: NC1(CC2=CCN(Cc3ccccc3)CC2)N=CNC(N(Cc2ccc(-n3cccn3)cc2F)C2CC2)=C1F
• InChI: InChI=1S/C30H33F2N7/c31-27-17-26(39-14-4-13-36-39)8-7-24(27)20-38(25-9-10-25)29-28(32)30(33,35-21-34-29)18-22-11-15-37(16-12-22)19-23-5-2-1-3-6-23/h1-8,11,13-14,17,21,25H,9-10,12,15-16,18-20,33H2,(H,34,35)
• InChIKey: DZUHDCKUHIHQRY-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 74.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-6-N-cyclopropyl-5-fluoro-6-N-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-1H-pyrimidine-4,6-diamine?

The IUPAC name of 4-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-6-N-cyclopropyl-5-fluoro-6-N-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-1H-pyrimidine-4,6-diamine (CID 172709128) is 4-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-6-N-cyclopropyl-5-fluoro-6-N-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-1H-pyrimidine-4,6-diamine.

What is the SMILES notation for 4-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-6-N-cyclopropyl-5-fluoro-6-N-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-1H-pyrimidine-4,6-diamine?

The canonical SMILES for 4-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-6-N-cyclopropyl-5-fluoro-6-N-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-1H-pyrimidine-4,6-diamine is NC1(CC2=CCN(Cc3ccccc3)CC2)N=CNC(N(Cc2ccc(-n3cccn3)cc2F)C2CC2)=C1F.

What is the InChIKey of 4-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-6-N-cyclopropyl-5-fluoro-6-N-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-1H-pyrimidine-4,6-diamine?

The InChIKey is DZUHDCKUHIHQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7/c31-27-17-26(39-14-4-13-36-39)8-7-24(27)20-38(25-9-10-25)29-28(32)30(33,35-21-34-29)18-22-11-15-37(16-12-22)19-23-5-2-1-3-6-23/h1-8,11,13-14,17,21,25H,9-10,12,15-16,18-20,33H2,(H,34,35).

What are the key properties of 4-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-6-N-cyclopropyl-5-fluoro-6-N-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-1H-pyrimidine-4,6-diamine?

4-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-6-N-cyclopropyl-5-fluoro-6-N-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-1H-pyrimidine-4,6-diamine has a molecular weight of 529.64 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-6-N-cyclopropyl-5-fluoro-6-N-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-1H-pyrimidine-4,6-diamine is sourced from PubChem (CID 172709128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).