4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine

C88H98FN23O — CID 167662291

IUPAC4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine
SMILESCC(C)(C)CNc1cc(N)nc2cc(C3=CC=NC3)ccc12.CCCCNc1cc(N)nc2cc(-c3ccn[nH]3)c(F)cc12.C[C@H]1CC[C@H](Nc2cc(N)nc3cc(C4=CC=NC4)ccc23)C1.Nc1cc(NCc2ccc[nH]2)c2ccc(-c3ccn[nH]3)cc2n1.Nc1cc(N[C@@H]2CCC[C@@H]2O)c2ccc(C3=CC=NC3)cc2n1
InChIInChI=1S/C19H22N4.C18H20N4O.C18H22N4.C17H16N6.C16H18FN5/c1-12-2-4-15(8-12)22-18-10-19(20)23-17-9-13(3-5-16(17)18)14-6-7-21-11-14;19-18-9-16(21-14-2-1-3-17(14)23)13-5-4-11(8-15(13)22-18)12-6-7-20-10-12;1-18(2,3)11-21-15-9-17(19)22-16-8-12(4-5-14(15)16)13-6-7-20-10-13;18-17-9-15(20-10-12-2-1-6-19-12)13-4-3-11(8-16(13)22-17)14-5-7-21-23-14;1-2-3-5-19-14-9-16(18)21-15-8-10(12(17)7-11(14)15)13-4-6-20-22-13/h3,5-7,9-10,12,15H,2,4,8,11H2,1H3,(H3,20,22,23);4-9,14,17,23H,1-3,10H2,(H3,19,21,22);4-9H,10-11H2,1-3H3,(H3,19,21,22);1-9,19H,10H2,(H,21,23)(H3,18,20,22);4,6-9H,2-3,5H2,1H3,(H,20,22)(H3,18,19,21)/t12-,15-;14-,17+;;;/m01.../s1
InChIKeySCTZCCXAHLWJEX-DCJQWQLWSA-N
MW1512.91 g/mol
LogP16.94
Rot. Bonds18

About 4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine

4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine (PubChem CID 167662291) has the molecular formula C88H98FN23O and a molecular weight of 1512.91 g/mol. Its IUPAC name is 4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine
PubChem CID167662291
Molecular FormulaC88H98FN23O
Molecular Weight1512.91 g/mol
Exact Mass1511.83
IUPAC Name4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine
SMILESCC(C)(C)CNc1cc(N)nc2cc(C3=CC=NC3)ccc12.CCCCNc1cc(N)nc2cc(-c3ccn[nH]3)c(F)cc12.C[C@H]1CC[C@H](Nc2cc(N)nc3cc(C4=CC=NC4)ccc23)C1.Nc1cc(NCc2ccc[nH]2)c2ccc(-c3ccn[nH]3)cc2n1.Nc1cc(N[C@@H]2CCC[C@@H]2O)c2ccc(C3=CC=NC3)cc2n1
InChIInChI=1S/C19H22N4.C18H20N4O.C18H22N4.C17H16N6.C16H18FN5/c1-12-2-4-15(8-12)22-18-10-19(20)23-17-9-13(3-5-16(17)18)14-6-7-21-11-14;19-18-9-16(21-14-2-1-3-17(14)23)13-5-4-11(8-15(13)22-18)12-6-7-20-10-12;1-18(2,3)11-21-15-9-17(19)22-16-8-12(4-5-14(15)16)13-6-7-20-10-13;18-17-9-15(20-10-12-2-1-6-19-12)13-4-3-11(8-16(13)22-17)14-5-7-21-23-14;1-2-3-5-19-14-9-16(18)21-15-8-10(12(17)7-11(14)15)13-4-6-20-22-13/h3,5-7,9-10,12,15H,2,4,8,11H2,1H3,(H3,20,22,23);4-9,14,17,23H,1-3,10H2,(H3,19,21,22);4-9H,10-11H2,1-3H3,(H3,19,21,22);1-9,19H,10H2,(H,21,23)(H3,18,20,22);4,6-9H,2-3,5H2,1H3,(H,20,22)(H3,18,19,21)/t12-,15-;14-,17+;;;/m01.../s1
InChIKeySCTZCCXAHLWJEX-DCJQWQLWSA-N
XLogP16.94
TPSA385.16 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001512.91
LogP ≤ 516.94
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine?
The IUPAC name of 4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine (CID 167662291) is 4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine is CC(C)(C)CNc1cc(N)nc2cc(C3=CC=NC3)ccc12.CCCCNc1cc(N)nc2cc(-c3ccn[nH]3)c(F)cc12.C[C@H]1CC[C@H](Nc2cc(N)nc3cc(C4=CC=NC4)ccc23)C1.Nc1cc(NCc2ccc[nH]2)c2ccc(-c3ccn[nH]3)cc2n1.Nc1cc(N[C@@H]2CCC[C@@H]2O)c2ccc(C3=CC=NC3)cc2n1.
What is the InChIKey of 4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine?
The InChIKey is SCTZCCXAHLWJEX-DCJQWQLWSA-N. The full InChI is InChI=1S/C19H22N4.C18H20N4O.C18H22N4.C17H16N6.C16H18FN5/c1-12-2-4-15(8-12)22-18-10-19(20)23-17-9-13(3-5-16(17)18)14-6-7-21-11-14;19-18-9-16(21-14-2-1-3-17(14)23)13-5-4-11(8-15(13)22-18)12-6-7-20-10-12;1-18(2,3)11-21-15-9-17(19)22-16-8-12(4-5-14(15)16)13-6-7-20-10-13;18-17-9-15(20-10-12-2-1-6-19-12)13-4-3-11(8-16(13)22-17)14-5-7-21-23-14;1-2-3-5-19-14-9-16(18)21-15-8-10(12(17)7-11(14)15)13-4-6-20-22-13/h3,5-7,9-10,12,15H,2,4,8,11H2,1H3,(H3,20,22,23);4-9,14,17,23H,1-3,10H2,(H3,19,21,22);4-9H,10-11H2,1-3H3,(H3,19,21,22);1-9,19H,10H2,(H,21,23)(H3,18,20,22);4,6-9H,2-3,5H2,1H3,(H,20,22)(H3,18,19,21)/t12-,15-;14-,17+;;;/m01.../s1.
What are the key properties of 4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine?
4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine has a molecular weight of 1512.91 g/mol, XLogP of 16.94, 18 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-fluoro-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine;cis-(1S,2R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]cyclopentan-1-ol;4-N-(2,2-dimethylpropyl)-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;4-N-[(1S,3S)-3-methylcyclopentyl]-7-(2H-pyrrol-3-yl)quinoline-2,4-diamine;7-(1H-pyrazol-5-yl)-4-N-(1H-pyrrol-2-ylmethyl)quinoline-2,4-diamine is sourced from PubChem (CID 167662291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).