trans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide

C27H30BrN7O3S — CID 156513928

IUPACtrans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide
SMILESO=C(NC1CCS(O)(O)CC1)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5cccnc5)cc4)c3n2)C1
InChIInChI=1S/C27H30BrN7O3S/c28-24-23-16-30-27(32-21-6-3-18(14-21)26(36)31-20-9-12-39(37,38)13-10-20)33-25(23)35(34-24)22-7-4-17(5-8-22)19-2-1-11-29-15-19/h1-2,4-5,7-8,11,15-16,18,20-21,37-38H,3,6,9-10,12-14H2,(H,31,36)(H,30,32,33)/t18-,21-/m1/s1
InChIKeyIHJDZOZZOJEBLB-WIYYLYMNSA-N
MW612.55 g/mol
LogP5.25
Rot. Bonds6

About trans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide

trans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide (PubChem CID 156513928) has the molecular formula C27H30BrN7O3S and a molecular weight of 612.55 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide
PubChem CID156513928
Molecular FormulaC27H30BrN7O3S
Molecular Weight612.55 g/mol
Exact Mass611.13
IUPAC Nametrans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide
SMILESO=C(NC1CCS(O)(O)CC1)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5cccnc5)cc4)c3n2)C1
InChIInChI=1S/C27H30BrN7O3S/c28-24-23-16-30-27(32-21-6-3-18(14-21)26(36)31-20-9-12-39(37,38)13-10-20)33-25(23)35(34-24)22-7-4-17(5-8-22)19-2-1-11-29-15-19/h1-2,4-5,7-8,11,15-16,18,20-21,37-38H,3,6,9-10,12-14H2,(H,31,36)(H,30,32,33)/t18-,21-/m1/s1
InChIKeyIHJDZOZZOJEBLB-WIYYLYMNSA-N
XLogP5.25
TPSA138.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.55
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze trans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide with MolForge

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Related Compounds

trans-(1R,3R)-3-[(3-bromo-1-isoquinolin-7-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 151572449
[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-piperazin-1-ylmethanone
CID 149273168
trans-(1R,3R)-3-[(3-bromo-1-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 151645480
1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone
CID 150716455
4-[(1R,3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]piperazin-2-one
CID 147435383
[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 156513911
[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 153291720
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
cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide
CID 151399375
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
6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile
CID 152610600
(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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide (CID 156513928) is trans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide is O=C(NC1CCS(O)(O)CC1)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5cccnc5)cc4)c3n2)C1.
What is the InChIKey of trans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide?
The InChIKey is IHJDZOZZOJEBLB-WIYYLYMNSA-N. The full InChI is InChI=1S/C27H30BrN7O3S/c28-24-23-16-30-27(32-21-6-3-18(14-21)26(36)31-20-9-12-39(37,38)13-10-20)33-25(23)35(34-24)22-7-4-17(5-8-22)19-2-1-11-29-15-19/h1-2,4-5,7-8,11,15-16,18,20-21,37-38H,3,6,9-10,12-14H2,(H,31,36)(H,30,32,33)/t18-,21-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide?
trans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide has a molecular weight of 612.55 g/mol, XLogP of 5.25, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 156513928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).