trans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide

C25H25BrFN9O2 — CID 150685705

IUPACtrans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide
SMILESO=C(NCCN1CCNC1=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(F)c5ncccc5c4)c3n2)C1
InChIInChI=1S/C25H25BrFN9O2/c26-21-18-13-31-24(32-16-4-3-15(10-16)23(37)29-6-8-35-9-7-30-25(35)38)33-22(18)36(34-21)17-11-14-2-1-5-28-20(14)19(27)12-17/h1-2,5,11-13,15-16H,3-4,6-10H2,(H,29,37)(H,30,38)(H,31,32,33)/t15-,16-/m1/s1
InChIKeyJIUSNQXALQSYDY-HZPDHXFCSA-N
MW582.44 g/mol
LogP2.99
Rot. Bonds7

About trans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide

trans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide (PubChem CID 150685705) has the molecular formula C25H25BrFN9O2 and a molecular weight of 582.44 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide
PubChem CID150685705
Molecular FormulaC25H25BrFN9O2
Molecular Weight582.44 g/mol
Exact Mass581.13
IUPAC Nametrans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide
SMILESO=C(NCCN1CCNC1=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(F)c5ncccc5c4)c3n2)C1
InChIInChI=1S/C25H25BrFN9O2/c26-21-18-13-31-24(32-16-4-3-15(10-16)23(37)29-6-8-35-9-7-30-25(35)38)33-22(18)36(34-21)17-11-14-2-1-5-28-20(14)19(27)12-17/h1-2,5,11-13,15-16H,3-4,6-10H2,(H,29,37)(H,30,38)(H,31,32,33)/t15-,16-/m1/s1
InChIKeyJIUSNQXALQSYDY-HZPDHXFCSA-N
XLogP2.99
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.44
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze trans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide 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 trans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide (CID 150685705) is trans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide is O=C(NCCN1CCNC1=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(F)c5ncccc5c4)c3n2)C1.
What is the InChIKey of trans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide?
The InChIKey is JIUSNQXALQSYDY-HZPDHXFCSA-N. The full InChI is InChI=1S/C25H25BrFN9O2/c26-21-18-13-31-24(32-16-4-3-15(10-16)23(37)29-6-8-35-9-7-30-25(35)38)33-22(18)36(34-21)17-11-14-2-1-5-28-20(14)19(27)12-17/h1-2,5,11-13,15-16H,3-4,6-10H2,(H,29,37)(H,30,38)(H,31,32,33)/t15-,16-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide has a molecular weight of 582.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 150685705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).