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

C23H23BrN8O3 — CID 153291706

IUPACN-[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
SMILESCNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(NC(=O)c5ccno5)cc4)c3n2)C1
InChIInChI=1S/C23H23BrN8O3/c1-23(21(34)25-2)9-7-14(11-23)29-22-26-12-16-18(24)31-32(19(16)30-22)15-5-3-13(4-6-15)28-20(33)17-8-10-27-35-17/h3-6,8,10,12,14H,7,9,11H2,1-2H3,(H,25,34)(H,28,33)(H,26,29,30)/t14-,23-/m1/s1
InChIKeyGQCWZJQVDMAECT-QKFKETGDSA-N
MW539.39 g/mol
LogP3.54
Rot. Bonds6

About 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

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 (PubChem CID 153291706) has the molecular formula C23H23BrN8O3 and a molecular weight of 539.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID153291706
Molecular FormulaC23H23BrN8O3
Molecular Weight539.39 g/mol
Exact Mass538.11
IUPAC NameN-[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
SMILESCNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(NC(=O)c5ccno5)cc4)c3n2)C1
InChIInChI=1S/C23H23BrN8O3/c1-23(21(34)25-2)9-7-14(11-23)29-22-26-12-16-18(24)31-32(19(16)30-22)15-5-3-13(4-6-15)28-20(33)17-8-10-27-35-17/h3-6,8,10,12,14H,7,9,11H2,1-2H3,(H,25,34)(H,28,33)(H,26,29,30)/t14-,23-/m1/s1
InChIKeyGQCWZJQVDMAECT-QKFKETGDSA-N
XLogP3.54
TPSA139.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.39
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(NC(=O)c5ccno5)cc4)c3n2)C1.
What is the InChIKey of 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?
The InChIKey is GQCWZJQVDMAECT-QKFKETGDSA-N. The full InChI is InChI=1S/C23H23BrN8O3/c1-23(21(34)25-2)9-7-14(11-23)29-22-26-12-16-18(24)31-32(19(16)30-22)15-5-3-13(4-6-15)28-20(33)17-8-10-27-35-17/h3-6,8,10,12,14H,7,9,11H2,1-2H3,(H,25,34)(H,28,33)(H,26,29,30)/t14-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 539.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153291706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).