4-N-(1-amino-3-methylimino-1-propan-2-ylsulfonylprop-1-en-2-yl)-5-chloro-2-N-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine

C25H34ClN7O3S — CID 153041408

About 4-N-(1-amino-3-methylimino-1-propan-2-ylsulfonylprop-1-en-2-yl)-5-chloro-2-N-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine

4-N-(1-amino-3-methylimino-1-propan-2-ylsulfonylprop-1-en-2-yl)-5-chloro-2-N-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 153041408) has the molecular formula C25H34ClN7O3S and a molecular weight of 548.11 g/mol. Its IUPAC name is 4-N-(1-amino-3-methylimino-1-propan-2-ylsulfonylprop-1-en-2-yl)-5-chloro-2-N-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(1-amino-3-methylimino-1-propan-2-ylsulfonylprop-1-en-2-yl)-5-chloro-2-N-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 153041408
• Molecular Formula: C25H34ClN7O3S
• Molecular Weight: 548.11 g/mol
• Exact Mass: 547.21
• IUPAC Name: 4-N-(1-amino-3-methylimino-1-propan-2-ylsulfonylprop-1-en-2-yl)-5-chloro-2-N-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine
• SMILES: C/N=C/C(Nc1nc(Nc2ccc(C3CCNCC3)cc2OC2CC2)ncc1Cl)=C(N)S(=O)(=O)C(C)C
• InChI: InChI=1S/C25H34ClN7O3S/c1-15(2)37(34,35)23(27)21(14-28-3)31-24-19(26)13-30-25(33-24)32-20-7-4-17(16-8-10-29-11-9-16)12-22(20)36-18-5-6-18/h4,7,12-16,18,29H,5-6,8-11,27H2,1-3H3,(H2,30,31,32,33)/b23-21?,28-14+
• InChIKey: GPWZFAVAKNHQEU-GGLYVDCMSA-N
• XLogP: 3.95
• TPSA: 143.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.11
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-amino-3-methylimino-1-propan-2-ylsulfonylprop-1-en-2-yl)-5-chloro-2-N-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(1-amino-3-methylimino-1-propan-2-ylsulfonylprop-1-en-2-yl)-5-chloro-2-N-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine (CID 153041408) is 4-N-(1-amino-3-methylimino-1-propan-2-ylsulfonylprop-1-en-2-yl)-5-chloro-2-N-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(1-amino-3-methylimino-1-propan-2-ylsulfonylprop-1-en-2-yl)-5-chloro-2-N-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(1-amino-3-methylimino-1-propan-2-ylsulfonylprop-1-en-2-yl)-5-chloro-2-N-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine is C/N=C/C(Nc1nc(Nc2ccc(C3CCNCC3)cc2OC2CC2)ncc1Cl)=C(N)S(=O)(=O)C(C)C.

What is the InChIKey of 4-N-(1-amino-3-methylimino-1-propan-2-ylsulfonylprop-1-en-2-yl)-5-chloro-2-N-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine?

The InChIKey is GPWZFAVAKNHQEU-GGLYVDCMSA-N. The full InChI is InChI=1S/C25H34ClN7O3S/c1-15(2)37(34,35)23(27)21(14-28-3)31-24-19(26)13-30-25(33-24)32-20-7-4-17(16-8-10-29-11-9-16)12-22(20)36-18-5-6-18/h4,7,12-16,18,29H,5-6,8-11,27H2,1-3H3,(H2,30,31,32,33)/b23-21?,28-14+.

What are the key properties of 4-N-(1-amino-3-methylimino-1-propan-2-ylsulfonylprop-1-en-2-yl)-5-chloro-2-N-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine?

4-N-(1-amino-3-methylimino-1-propan-2-ylsulfonylprop-1-en-2-yl)-5-chloro-2-N-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 548.11 g/mol, XLogP of 3.95, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1-amino-3-methylimino-1-propan-2-ylsulfonylprop-1-en-2-yl)-5-chloro-2-N-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 153041408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).