1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,2,4-triazole-3,5-diamine

C28H32FN9 — CID 140526503

IUPAC1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,2,4-triazole-3,5-diamine
SMILESCN(CC1CCNCC1)c1ccc(Nc2nc(N)n(-c3cc4c(nn3)-c3ccccc3CCC4)n2)cc1F
InChIInChI=1S/C28H32FN9/c1-37(17-18-11-13-31-14-12-18)24-10-9-21(16-23(24)29)32-28-33-27(30)38(36-28)25-15-20-7-4-6-19-5-2-3-8-22(19)26(20)35-34-25/h2-3,5,8-10,15-16,18,31H,4,6-7,11-14,17H2,1H3,(H3,30,32,33,36)
InChIKeyZQPIWWJWCRLTPW-UHFFFAOYSA-N
MW513.63 g/mol
LogP4.11
Rot. Bonds6

About 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,2,4-triazole-3,5-diamine

1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 140526503) has the molecular formula C28H32FN9 and a molecular weight of 513.63 g/mol. Its IUPAC name is 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID140526503
Molecular FormulaC28H32FN9
Molecular Weight513.63 g/mol
Exact Mass513.28
IUPAC Name1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,2,4-triazole-3,5-diamine
SMILESCN(CC1CCNCC1)c1ccc(Nc2nc(N)n(-c3cc4c(nn3)-c3ccccc3CCC4)n2)cc1F
InChIInChI=1S/C28H32FN9/c1-37(17-18-11-13-31-14-12-18)24-10-9-21(16-23(24)29)32-28-33-27(30)38(36-28)25-15-20-7-4-6-19-5-2-3-8-22(19)26(20)35-34-25/h2-3,5,8-10,15-16,18,31H,4,6-7,11-14,17H2,1H3,(H3,30,32,33,36)
InChIKeyZQPIWWJWCRLTPW-UHFFFAOYSA-N
XLogP4.11
TPSA109.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,2,4-triazole-3,5-diamine (CID 140526503) is 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,2,4-triazole-3,5-diamine is CN(CC1CCNCC1)c1ccc(Nc2nc(N)n(-c3cc4c(nn3)-c3ccccc3CCC4)n2)cc1F.
What is the InChIKey of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is ZQPIWWJWCRLTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9/c1-37(17-18-11-13-31-14-12-18)24-10-9-21(16-23(24)29)32-28-33-27(30)38(36-28)25-15-20-7-4-6-19-5-2-3-8-22(19)26(20)35-34-25/h2-3,5,8-10,15-16,18,31H,4,6-7,11-14,17H2,1H3,(H3,30,32,33,36).
What are the key properties of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,2,4-triazole-3,5-diamine?
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 513.63 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 140526503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).