N-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine

C37H41FN12OS — CID 178164169

IUPACN-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
SMILESCNc1nn(C)c2nc(C3CCN(CC4=CC(Sc5ccc(Nc6nc7c(OC(C)C)c(-c8cn[nH]c8)ncn7n6)c(F)c5)=CCC4)CC3)ccc12
InChIInChI=1S/C37H41FN12OS/c1-22(2)51-33-32(25-18-41-42-19-25)40-21-50-36(33)45-37(47-50)44-31-10-8-27(17-29(31)38)52-26-7-5-6-23(16-26)20-49-14-12-24(13-15-49)30-11-9-28-34(39-3)46-48(4)35(28)43-30/h7-11,16-19,21-22,24H,5-6,12-15,20H2,1-4H3,(H,39,46)(H,41,42)(H,44,47)
InChIKeyTWHSVSVXSFAKBT-UHFFFAOYSA-N
MW720.88 g/mol
LogP7.08
Rot. Bonds11

About N-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine

N-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine (PubChem CID 178164169) has the molecular formula C37H41FN12OS and a molecular weight of 720.88 g/mol. Its IUPAC name is N-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
PubChem CID178164169
Molecular FormulaC37H41FN12OS
Molecular Weight720.88 g/mol
Exact Mass720.32
IUPAC NameN-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
SMILESCNc1nn(C)c2nc(C3CCN(CC4=CC(Sc5ccc(Nc6nc7c(OC(C)C)c(-c8cn[nH]c8)ncn7n6)c(F)c5)=CCC4)CC3)ccc12
InChIInChI=1S/C37H41FN12OS/c1-22(2)51-33-32(25-18-41-42-19-25)40-21-50-36(33)45-37(47-50)44-31-10-8-27(17-29(31)38)52-26-7-5-6-23(16-26)20-49-14-12-24(13-15-49)30-11-9-28-34(39-3)46-48(4)35(28)43-30/h7-11,16-19,21-22,24H,5-6,12-15,20H2,1-4H3,(H,39,46)(H,41,42)(H,44,47)
InChIKeyTWHSVSVXSFAKBT-UHFFFAOYSA-N
XLogP7.08
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.88
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
The IUPAC name of N-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine (CID 178164169) is N-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine.
What is the SMILES notation for N-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
The canonical SMILES for N-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine is CNc1nn(C)c2nc(C3CCN(CC4=CC(Sc5ccc(Nc6nc7c(OC(C)C)c(-c8cn[nH]c8)ncn7n6)c(F)c5)=CCC4)CC3)ccc12.
What is the InChIKey of N-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
The InChIKey is TWHSVSVXSFAKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN12OS/c1-22(2)51-33-32(25-18-41-42-19-25)40-21-50-36(33)45-37(47-50)44-31-10-8-27(17-29(31)38)52-26-7-5-6-23(16-26)20-49-14-12-24(13-15-49)30-11-9-28-34(39-3)46-48(4)35(28)43-30/h7-11,16-19,21-22,24H,5-6,12-15,20H2,1-4H3,(H,39,46)(H,41,42)(H,44,47).
What are the key properties of N-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
N-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine has a molecular weight of 720.88 g/mol, XLogP of 7.08, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[5-[[4-[1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]sulfanylphenyl]-8-propan-2-yloxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine is sourced from PubChem (CID 178164169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).