4-[[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]phenol

C17H17BrN6O — CID 143258960

IUPAC4-[[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]phenol
SMILESOc1ccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C17H17BrN6O/c18-13-9-20-17(19-8-10-1-5-12(25)6-2-10)22-16(13)21-15-7-14(23-24-15)11-3-4-11/h1-2,5-7,9,11,25H,3-4,8H2,(H3,19,20,21,22,23,24)
InChIKeyAMGLCRANVOIYPD-UHFFFAOYSA-N
MW401.27 g/mol
LogP3.90
Rot. Bonds6

About 4-[[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]phenol

4-[[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]phenol (PubChem CID 143258960) has the molecular formula C17H17BrN6O and a molecular weight of 401.27 g/mol. Its IUPAC name is 4-[[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-[[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]phenol
PubChem CID143258960
Molecular FormulaC17H17BrN6O
Molecular Weight401.27 g/mol
Exact Mass400.06
IUPAC Name4-[[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]phenol
SMILESOc1ccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C17H17BrN6O/c18-13-9-20-17(19-8-10-1-5-12(25)6-2-10)22-16(13)21-15-7-14(23-24-15)11-3-4-11/h1-2,5-7,9,11,25H,3-4,8H2,(H3,19,20,21,22,23,24)
InChIKeyAMGLCRANVOIYPD-UHFFFAOYSA-N
XLogP3.90
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]phenol with MolForge

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Related Compounds

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 59757934
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 59758040
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-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 59758093
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(2,4-dibromophenyl)pyrimidine-2,4-diamine
CID 59758113
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 59757986
2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 11501911
5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 59758133
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-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 59758147
(Z)-4-amino-1-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-(4-methylphenyl)but-3-en-2-one
CID 145495680
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]methyl]phenol?
The IUPAC name of 4-[[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]phenol (CID 143258960) is 4-[[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]phenol.
What is the SMILES notation for 4-[[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]phenol?
The canonical SMILES for 4-[[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]phenol is Oc1ccc(CNc2ncc(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]methyl]phenol?
The InChIKey is AMGLCRANVOIYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O/c18-13-9-20-17(19-8-10-1-5-12(25)6-2-10)22-16(13)21-15-7-14(23-24-15)11-3-4-11/h1-2,5-7,9,11,25H,3-4,8H2,(H3,19,20,21,22,23,24).
What are the key properties of 4-[[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]phenol?
4-[[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]phenol has a molecular weight of 401.27 g/mol, XLogP of 3.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 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]methyl]phenol is sourced from PubChem (CID 143258960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).