5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine

C22H19BrN6O — CID 59758147

IUPAC5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C22H19BrN6O/c23-18-13-24-22(27-21(18)26-20-12-19(28-29-20)14-6-7-14)25-15-8-10-17(11-9-15)30-16-4-2-1-3-5-16/h1-5,8-14H,6-7H2,(H3,24,25,26,27,28,29)
InChIKeyPCUZFKYLMFZEMV-UHFFFAOYSA-N
MW463.34 g/mol
LogP6.12
Rot. Bonds7

About 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 59758147) has the molecular formula C22H19BrN6O and a molecular weight of 463.34 g/mol. Its IUPAC name is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
PubChem CID59758147
Molecular FormulaC22H19BrN6O
Molecular Weight463.34 g/mol
Exact Mass462.08
IUPAC Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C22H19BrN6O/c23-18-13-24-22(27-21(18)26-20-12-19(28-29-20)14-6-7-14)25-15-8-10-17(11-9-15)30-16-4-2-1-3-5-16/h1-5,8-14H,6-7H2,(H3,24,25,26,27,28,29)
InChIKeyPCUZFKYLMFZEMV-UHFFFAOYSA-N
XLogP6.12
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 11501911
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 59757986
5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 59757961
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine
CID 59758113
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-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 59757802
5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 59758133
4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 24891244
(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
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 59757934
4-[[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]phenol
CID 143258960
5-bromo-4-N-[5-(cyclopropen-1-yl)-1H-pyrazol-3-yl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 143605460

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine (CID 59758147) is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is Brc1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is PCUZFKYLMFZEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN6O/c23-18-13-24-22(27-21(18)26-20-12-19(28-29-20)14-6-7-14)25-15-8-10-17(11-9-15)30-16-4-2-1-3-5-16/h1-5,8-14H,6-7H2,(H3,24,25,26,27,28,29).
What are the key properties of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine?
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 463.34 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59758147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).