[(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol

C18H29BrN6O — CID 58853443

IUPAC[(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
SMILESCN(C)CCCNc1cc(N[C@H]2CCCC[C@H]2CO)nc2c(Br)cnn12
InChIInChI=1S/C18H29BrN6O/c1-24(2)9-5-8-20-17-10-16(23-18-14(19)11-21-25(17)18)22-15-7-4-3-6-13(15)12-26/h10-11,13,15,20,26H,3-9,12H2,1-2H3,(H,22,23)/t13-,15-/m0/s1
InChIKeyWRRRJWIMAZCVKJ-ZFWWWQNUSA-N
MW425.38 g/mol
LogP2.82
Rot. Bonds8

About [(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol

[(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol (PubChem CID 58853443) has the molecular formula C18H29BrN6O and a molecular weight of 425.38 g/mol. Its IUPAC name is [(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
PubChem CID58853443
Molecular FormulaC18H29BrN6O
Molecular Weight425.38 g/mol
Exact Mass424.16
IUPAC Name[(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
SMILESCN(C)CCCNc1cc(N[C@H]2CCCC[C@H]2CO)nc2c(Br)cnn12
InChIInChI=1S/C18H29BrN6O/c1-24(2)9-5-8-20-17-10-16(23-18-14(19)11-21-25(17)18)22-15-7-4-3-6-13(15)12-26/h10-11,13,15,20,26H,3-9,12H2,1-2H3,(H,22,23)/t13-,15-/m0/s1
InChIKeyWRRRJWIMAZCVKJ-ZFWWWQNUSA-N
XLogP2.82
TPSA77.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 11154670
2-[3-bromo-7-[3-[cyclopentyl(methyl)amino]propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142870766
[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 157367955
[(1R,2S)-2-[[3-bromo-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-ethyl-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 162258484
N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-cyclobutyl-N'-methylpropane-1,3-diamine
CID 21068400
3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 163922193
(2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexane-1-carboxamide;[(1R,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[1-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethyl (2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexane-1-carboxylate
CID 160974629
prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 89373654
2-[[3-bromo-7-[[4-(methylamino)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 143090038
[2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol
CID 106368257
[2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]cycloheptyl]methanol
CID 133472380
[2-[(6-bromo-2-ethylpyrimidin-4-yl)amino]cyclohexyl]methanol
CID 106364158

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?
The IUPAC name of [(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol (CID 58853443) is [(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol.
What is the SMILES notation for [(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?
The canonical SMILES for [(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol is CN(C)CCCNc1cc(N[C@H]2CCCC[C@H]2CO)nc2c(Br)cnn12.
What is the InChIKey of [(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?
The InChIKey is WRRRJWIMAZCVKJ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H29BrN6O/c1-24(2)9-5-8-20-17-10-16(23-18-14(19)11-21-25(17)18)22-15-7-4-3-6-13(15)12-26/h10-11,13,15,20,26H,3-9,12H2,1-2H3,(H,22,23)/t13-,15-/m0/s1.
What are the key properties of [(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?
[(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol has a molecular weight of 425.38 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol is sourced from PubChem (CID 58853443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).