1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C41H40N12O3 — CID 160513768

IUPAC1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCC1CCN(c2cccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)c2)CC1.Nc1nc(-c2cccc(N3CCC(=O)CC3)c2)cc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H22N6O.C20H18N6O2/c1-14-7-9-26(10-8-14)16-5-2-4-15(12-16)17-13-19-24-20(18-6-3-11-28-18)25-27(19)21(22)23-17;21-20-22-16(12-18-23-19(24-26(18)20)17-5-2-10-28-17)13-3-1-4-14(11-13)25-8-6-15(27)7-9-25/h2-6,11-14H,7-10H2,1H3,(H2,22,23);1-5,10-12H,6-9H2,(H2,21,22)
InChIKeyQTJMNZVADPBZLK-UHFFFAOYSA-N
MW748.85 g/mol
LogP6.67
Rot. Bonds6

About 1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 160513768) has the molecular formula C41H40N12O3 and a molecular weight of 748.85 g/mol. Its IUPAC name is 1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID160513768
Molecular FormulaC41H40N12O3
Molecular Weight748.85 g/mol
Exact Mass748.33
IUPAC Name1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCC1CCN(c2cccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)c2)CC1.Nc1nc(-c2cccc(N3CCC(=O)CC3)c2)cc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H22N6O.C20H18N6O2/c1-14-7-9-26(10-8-14)16-5-2-4-15(12-16)17-13-19-24-20(18-6-3-11-28-18)25-27(19)21(22)23-17;21-20-22-16(12-18-23-19(24-26(18)20)17-5-2-10-28-17)13-3-1-4-14(11-13)25-8-6-15(27)7-9-25/h2-6,11-14H,7-10H2,1H3,(H2,22,23);1-5,10-12H,6-9H2,(H2,21,22)
InChIKeyQTJMNZVADPBZLK-UHFFFAOYSA-N
XLogP6.67
TPSA188.03 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.85
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine with MolForge

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Related Compounds

1-[4-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 23570263
7-[3-[4-[(3,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 23570297
7-[3-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 23570286
7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 10149872
2-(furan-2-yl)-7-[2-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 10174770
2-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzaldehyde
CID 86603876
2-(furan-2-yl)-7-(4-phenylphenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 22002346
2-[4-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]piperazin-1-yl]-2-methylpropan-1-ol
CID 12052555
2-(furan-2-yl)-7-[4-(1-phenylethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 22002496
2-(furan-2-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 22002481
7-[(7R,8aR)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 10215517
2-(furan-2-yl)-7-N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
CID 23570355

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 160513768) is 1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is CC1CCN(c2cccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)c2)CC1.Nc1nc(-c2cccc(N3CCC(=O)CC3)c2)cc2nc(-c3ccco3)nn12.
What is the InChIKey of 1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is QTJMNZVADPBZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O.C20H18N6O2/c1-14-7-9-26(10-8-14)16-5-2-4-15(12-16)17-13-19-24-20(18-6-3-11-28-18)25-27(19)21(22)23-17;21-20-22-16(12-18-23-19(24-26(18)20)17-5-2-10-28-17)13-3-1-4-14(11-13)25-8-6-15(27)7-9-25/h2-6,11-14H,7-10H2,1H3,(H2,22,23);1-5,10-12H,6-9H2,(H2,21,22).
What are the key properties of 1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 748.85 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperidin-4-one;2-(furan-2-yl)-7-[3-(4-methylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 160513768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).