4-N-(3-aminopropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-N,N-dimethylpentanamide;deuterio(fluoro)methane

C35H45FN12O — CID 159663075

About 4-N-(3-aminopropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-N,N-dimethylpentanamide;deuterio(fluoro)methane

4-N-(3-aminopropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-N,N-dimethylpentanamide;deuterio(fluoro)methane (PubChem CID 159663075) has the molecular formula C35H45FN12O and a molecular weight of 669.83 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-N,N-dimethylpentanamide;deuterio(fluoro)methane.

Molecular Properties

• Compound Name: 4-N-(3-aminopropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-N,N-dimethylpentanamide;deuterio(fluoro)methane
• PubChem CID: 159663075
• Molecular Formula: C35H45FN12O
• Molecular Weight: 669.83 g/mol
• Exact Mass: 669.39
• IUPAC Name: 4-N-(3-aminopropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-N,N-dimethylpentanamide;deuterio(fluoro)methane
• SMILES: CN(C)C(=O)CCCCNc1cc(N)nc2cc(-c3ccn[nH]3)ccc12.NCCCNc1cc(N)nc2cc(-c3ccn[nH]3)ccc12.[2H]CF
• InChI: InChI=1S/C19H24N6O.C15H18N6.CH3F/c1-25(2)19(26)5-3-4-9-21-16-12-18(20)23-17-11-13(6-7-14(16)17)15-8-10-22-24-15;16-5-1-6-18-13-9-15(17)20-14-8-10(2-3-11(13)14)12-4-7-19-21-12;1-2/h6-8,10-12H,3-5,9H2,1-2H3,(H,22,24)(H3,20,21,23);2-4,7-9H,1,5-6,16H2,(H,19,21)(H3,17,18,20);1H3/i;;1D
• InChIKey: MTBGMFBKWHDZED-PRQZKWGPSA-N
• XLogP: 5.43
• TPSA: 205.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.83
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminopropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-N,N-dimethylpentanamide;deuterio(fluoro)methane?

The IUPAC name of 4-N-(3-aminopropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-N,N-dimethylpentanamide;deuterio(fluoro)methane (CID 159663075) is 4-N-(3-aminopropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-N,N-dimethylpentanamide;deuterio(fluoro)methane.

What is the SMILES notation for 4-N-(3-aminopropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-N,N-dimethylpentanamide;deuterio(fluoro)methane?

The canonical SMILES for 4-N-(3-aminopropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-N,N-dimethylpentanamide;deuterio(fluoro)methane is CN(C)C(=O)CCCCNc1cc(N)nc2cc(-c3ccn[nH]3)ccc12.NCCCNc1cc(N)nc2cc(-c3ccn[nH]3)ccc12.[2H]CF.

What is the InChIKey of 4-N-(3-aminopropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-N,N-dimethylpentanamide;deuterio(fluoro)methane?

The InChIKey is MTBGMFBKWHDZED-PRQZKWGPSA-N. The full InChI is InChI=1S/C19H24N6O.C15H18N6.CH3F/c1-25(2)19(26)5-3-4-9-21-16-12-18(20)23-17-11-13(6-7-14(16)17)15-8-10-22-24-15;16-5-1-6-18-13-9-15(17)20-14-8-10(2-3-11(13)14)12-4-7-19-21-12;1-2/h6-8,10-12H,3-5,9H2,1-2H3,(H,22,24)(H3,20,21,23);2-4,7-9H,1,5-6,16H2,(H,19,21)(H3,17,18,20);1H3/i;;1D.

What are the key properties of 4-N-(3-aminopropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-N,N-dimethylpentanamide;deuterio(fluoro)methane?

4-N-(3-aminopropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-N,N-dimethylpentanamide;deuterio(fluoro)methane has a molecular weight of 669.83 g/mol, XLogP of 5.43, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-aminopropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-N,N-dimethylpentanamide;deuterio(fluoro)methane is sourced from PubChem (CID 159663075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).