4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide

C25H37IN8O — CID 142557784

About 4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide

4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide (PubChem CID 142557784) has the molecular formula C25H37IN8O and a molecular weight of 592.53 g/mol. Its IUPAC name is 4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide.

Molecular Properties

• Compound Name: 4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide
• PubChem CID: 142557784
• Molecular Formula: C25H37IN8O
• Molecular Weight: 592.53 g/mol
• Exact Mass: 592.21
• IUPAC Name: 4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide
• SMILES: CC(C)NC(=O)c1cnc(Nc2ccc3c(c2)CCN(C)C3)nc1Nc1ccn(C(C)(C)C)n1.I.[H][H]
• InChI: InChI=1S/C25H34N8O.HI.H2/c1-16(2)27-23(34)20-14-26-24(28-19-8-7-18-15-32(6)11-9-17(18)13-19)30-22(20)29-21-10-12-33(31-21)25(3,4)5;;/h7-8,10,12-14,16H,9,11,15H2,1-6H3,(H,27,34)(H2,26,28,29,30,31);2*1H
• InChIKey: IOVUZDWYVMTBEG-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 100.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.53
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide?

The IUPAC name of 4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide (CID 142557784) is 4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide.

What is the SMILES notation for 4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide?

The canonical SMILES for 4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide is CC(C)NC(=O)c1cnc(Nc2ccc3c(c2)CCN(C)C3)nc1Nc1ccn(C(C)(C)C)n1.I.[H][H].

What is the InChIKey of 4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide?

The InChIKey is IOVUZDWYVMTBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O.HI.H2/c1-16(2)27-23(34)20-14-26-24(28-19-8-7-18-15-32(6)11-9-17(18)13-19)30-22(20)29-21-10-12-33(31-21)25(3,4)5;;/h7-8,10,12-14,16H,9,11,15H2,1-6H3,(H,27,34)(H2,26,28,29,30,31);2*1H.

What are the key properties of 4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide?

4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide has a molecular weight of 592.53 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide is sourced from PubChem (CID 142557784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).