4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide

C21H23BrN8O — CID 24891244

IUPAC4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CCNC1)c1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C21H23BrN8O/c22-16-11-24-21(28-19(16)27-18-9-17(29-30-18)12-1-2-12)26-14-5-3-13(4-6-14)20(31)25-15-7-8-23-10-15/h3-6,9,11-12,15,23H,1-2,7-8,10H2,(H,25,31)(H3,24,26,27,28,29,30)/t15-/m1/s1
InChIKeyYIHKDILMYKOMGH-OAHLLOKOSA-N
MW483.37 g/mol
LogP3.42
Rot. Bonds7

About 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide

4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide (PubChem CID 24891244) has the molecular formula C21H23BrN8O and a molecular weight of 483.37 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide
PubChem CID24891244
Molecular FormulaC21H23BrN8O
Molecular Weight483.37 g/mol
Exact Mass482.12
IUPAC Name4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CCNC1)c1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C21H23BrN8O/c22-16-11-24-21(28-19(16)27-18-9-17(29-30-18)12-1-2-12)26-14-5-3-13(4-6-14)20(31)25-15-7-8-23-10-15/h3-6,9,11-12,15,23H,1-2,7-8,10H2,(H,25,31)(H3,24,26,27,28,29,30)/t15-/m1/s1
InChIKeyYIHKDILMYKOMGH-OAHLLOKOSA-N
XLogP3.42
TPSA119.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylic acid
CID 69051652
tert-butyl (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate;methane
CID 159188560
4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide
CID 11642224
tert-butyl N-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 11569591
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 59758147
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 59757986
tert-butyl (3S)-3-[[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate
CID 59757855
4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 58169209
2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 11501911
5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 59757961
3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide
CID 59757784
3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide
CID 11720982

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide (CID 24891244) is 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide is O=C(N[C@@H]1CCNC1)c1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1.
What is the InChIKey of 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide?
The InChIKey is YIHKDILMYKOMGH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23BrN8O/c22-16-11-24-21(28-19(16)27-18-9-17(29-30-18)12-1-2-12)26-14-5-3-13(4-6-14)20(31)25-15-7-8-23-10-15/h3-6,9,11-12,15,23H,1-2,7-8,10H2,(H,25,31)(H3,24,26,27,28,29,30)/t15-/m1/s1.
What are the key properties of 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide?
4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide has a molecular weight of 483.37 g/mol, XLogP of 3.42, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 24891244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).