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

C31H37FN10 — CID 67104045

IUPAC1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(c2ccc(Nc3nc(N)nn3-c3cc4c(nn3)-c3ccccc3CCC4)cc2F)C(C2CCNCC2)C1
InChIInChI=1S/C31H37FN10/c1-40-15-16-41(27(19-40)21-11-13-34-14-12-21)26-10-9-23(18-25(26)32)35-31-36-30(33)39-42(31)28-17-22-7-4-6-20-5-2-3-8-24(20)29(22)38-37-28/h2-3,5,8-10,17-18,21,27,34H,4,6-7,11-16,19H2,1H3,(H3,33,35,36,39)
InChIKeyHUXKNJVFPBUAAT-UHFFFAOYSA-N
MW568.71 g/mol
LogP3.80
Rot. Bonds5

About 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)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)-5-N-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 67104045) has the molecular formula C31H37FN10 and a molecular weight of 568.71 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)-5-N-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)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)-5-N-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID67104045
Molecular FormulaC31H37FN10
Molecular Weight568.71 g/mol
Exact Mass568.32
IUPAC Name1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(c2ccc(Nc3nc(N)nn3-c3cc4c(nn3)-c3ccccc3CCC4)cc2F)C(C2CCNCC2)C1
InChIInChI=1S/C31H37FN10/c1-40-15-16-41(27(19-40)21-11-13-34-14-12-21)26-10-9-23(18-25(26)32)35-31-36-30(33)39-42(31)28-17-22-7-4-6-20-5-2-3-8-24(20)29(22)38-37-28/h2-3,5,8-10,17-18,21,27,34H,4,6-7,11-16,19H2,1H3,(H3,33,35,36,39)
InChIKeyHUXKNJVFPBUAAT-UHFFFAOYSA-N
XLogP3.80
TPSA113.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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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)-5-N-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)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)-5-N-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine (CID 67104045) is 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-5-N-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)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)-5-N-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)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)-5-N-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine is CN1CCN(c2ccc(Nc3nc(N)nn3-c3cc4c(nn3)-c3ccccc3CCC4)cc2F)C(C2CCNCC2)C1.
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)-5-N-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is HUXKNJVFPBUAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN10/c1-40-15-16-41(27(19-40)21-11-13-34-14-12-21)26-10-9-23(18-25(26)32)35-31-36-30(33)39-42(31)28-17-22-7-4-6-20-5-2-3-8-24(20)29(22)38-37-28/h2-3,5,8-10,17-18,21,27,34H,4,6-7,11-16,19H2,1H3,(H3,33,35,36,39).
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)-5-N-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)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)-5-N-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 568.71 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 10 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)-5-N-[3-fluoro-4-(4-methyl-2-piperidin-4-ylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 67104045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).