2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol

C18H22BrClN4O — CID 155463496

IUPAC2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol
SMILESCC(C)(O)c1cc(Nc2ncc(Cl)c(NC3CCCC3)n2)ccc1Br
InChIInChI=1S/C18H22BrClN4O/c1-18(2,25)13-9-12(7-8-14(13)19)23-17-21-10-15(20)16(24-17)22-11-5-3-4-6-11/h7-11,25H,3-6H2,1-2H3,(H2,21,22,23,24)
InChIKeySOUZGPZTHVHXQB-UHFFFAOYSA-N
MW425.76 g/mol
LogP5.22
Rot. Bonds5

About 2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol

2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol (PubChem CID 155463496) has the molecular formula C18H22BrClN4O and a molecular weight of 425.76 g/mol. Its IUPAC name is 2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol
PubChem CID155463496
Molecular FormulaC18H22BrClN4O
Molecular Weight425.76 g/mol
Exact Mass424.07
IUPAC Name2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol
SMILESCC(C)(O)c1cc(Nc2ncc(Cl)c(NC3CCCC3)n2)ccc1Br
InChIInChI=1S/C18H22BrClN4O/c1-18(2,25)13-9-12(7-8-14(13)19)23-17-21-10-15(20)16(24-17)22-11-5-3-4-6-11/h7-11,25H,3-6H2,1-2H3,(H2,21,22,23,24)
InChIKeySOUZGPZTHVHXQB-UHFFFAOYSA-N
XLogP5.22
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.76
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol with MolForge

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Related Compounds

(3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170625962
4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde
CID 87670630
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 21080467
5-chloro-4-N-cycloheptyl-2-N-propylpyrimidine-2,4-diamine
CID 80772251
methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate
CID 155463506
[2-bromo-3-chloro-5-[[4-(cyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanol
CID 174226823
2,5-dichloro-N-cyclopentylpyrimidin-4-amine
CID 79633393
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 59354541
4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080503
2-chloro-N-cyclopropyl-5-(trifluoromethyl)pyrimidin-4-amine;4-N-cyclopropyl-2-N-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905687
1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone
CID 118394037
4-N-cyclopropyl-2-N-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 156831501

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol?
The IUPAC name of 2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol (CID 155463496) is 2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol is CC(C)(O)c1cc(Nc2ncc(Cl)c(NC3CCCC3)n2)ccc1Br.
What is the InChIKey of 2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol?
The InChIKey is SOUZGPZTHVHXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrClN4O/c1-18(2,25)13-9-12(7-8-14(13)19)23-17-21-10-15(20)16(24-17)22-11-5-3-4-6-11/h7-11,25H,3-6H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol?
2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol has a molecular weight of 425.76 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 155463496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).