cis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide

C27H31BrFN7O2 — CID 151223332

IUPACcis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide
SMILESCOC(C)(C)CN(C)C(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(F)c5ncccc5c4)c3n2)C1
InChIInChI=1S/C27H31BrFN7O2/c1-26(2,38-5)15-35(4)24(37)27(3)9-8-17(13-27)32-25-31-14-19-22(28)34-36(23(19)33-25)18-11-16-7-6-10-30-21(16)20(29)12-18/h6-7,10-12,14,17H,8-9,13,15H2,1-5H3,(H,31,32,33)/t17-,27-/m1/s1
InChIKeyNMTCGOCREDDYDA-XGCWNURASA-N
MW584.49 g/mol
LogP5.12
Rot. Bonds7

About cis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide

cis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide (PubChem CID 151223332) has the molecular formula C27H31BrFN7O2 and a molecular weight of 584.49 g/mol. Its IUPAC name is cis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide
PubChem CID151223332
Molecular FormulaC27H31BrFN7O2
Molecular Weight584.49 g/mol
Exact Mass583.17
IUPAC Namecis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide
SMILESCOC(C)(C)CN(C)C(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(F)c5ncccc5c4)c3n2)C1
InChIInChI=1S/C27H31BrFN7O2/c1-26(2,38-5)15-35(4)24(37)27(3)9-8-17(13-27)32-25-31-14-19-22(28)34-36(23(19)33-25)18-11-16-7-6-10-30-21(16)20(29)12-18/h6-7,10-12,14,17H,8-9,13,15H2,1-5H3,(H,31,32,33)/t17-,27-/m1/s1
InChIKeyNMTCGOCREDDYDA-XGCWNURASA-N
XLogP5.12
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide with MolForge

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Related Compounds

(3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide
CID 151955813
(5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one
CID 153210395
trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 151436847
cis-(1R,3R)-3-[[3-bromo-1-[8-(1-hydroxypropan-2-yl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 151831018
cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 153291696
cis-(1R,3R)-3-[[3-bromo-1-[8-[(7-oxo-1,4-diazepan-1-yl)methyl]quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 149311422
1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile
CID 151119257
(8aS)-2-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 150215804
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
cis-(1R,3R)-3-[[1-(2-acetamidoquinazolin-6-yl)-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 147368613
cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 150065558
N-[4-[3-bromo-6-[[(1R,3R)-3-methyl-3-(methylcarbamoyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-1,2-oxazole-5-carboxamide
CID 153291706

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide (CID 151223332) is cis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide is COC(C)(C)CN(C)C(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(F)c5ncccc5c4)c3n2)C1.
What is the InChIKey of cis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide?
The InChIKey is NMTCGOCREDDYDA-XGCWNURASA-N. The full InChI is InChI=1S/C27H31BrFN7O2/c1-26(2,38-5)15-35(4)24(37)27(3)9-8-17(13-27)32-25-31-14-19-22(28)34-36(23(19)33-25)18-11-16-7-6-10-30-21(16)20(29)12-18/h6-7,10-12,14,17H,8-9,13,15H2,1-5H3,(H,31,32,33)/t17-,27-/m1/s1.
What are the key properties of cis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide?
cis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide has a molecular weight of 584.49 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 151223332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).