(4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol

C19H24BrClN6O — CID 156542149

IUPAC(4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol
SMILESCC[C@@H](CCCO)Nc1ncc2c(Br)nn(-c3cc(Cl)cc([C@H](C)N)c3)c2n1
InChIInChI=1S/C19H24BrClN6O/c1-3-14(5-4-6-28)24-19-23-10-16-17(20)26-27(18(16)25-19)15-8-12(11(2)22)7-13(21)9-15/h7-11,14,28H,3-6,22H2,1-2H3,(H,23,24,25)/t11-,14-/m0/s1
InChIKeyOURQLIBGKNOPCW-FZMZJTMJSA-N
MW467.80 g/mol
LogP4.21
Rot. Bonds8

About (4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol

(4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol (PubChem CID 156542149) has the molecular formula C19H24BrClN6O and a molecular weight of 467.80 g/mol. Its IUPAC name is (4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol.

Molecular Properties

Compound Name(4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol
PubChem CID156542149
Molecular FormulaC19H24BrClN6O
Molecular Weight467.80 g/mol
Exact Mass466.09
IUPAC Name(4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol
SMILESCC[C@@H](CCCO)Nc1ncc2c(Br)nn(-c3cc(Cl)cc([C@H](C)N)c3)c2n1
InChIInChI=1S/C19H24BrClN6O/c1-3-14(5-4-6-28)24-19-23-10-16-17(20)26-27(18(16)25-19)15-8-12(11(2)22)7-13(21)9-15/h7-11,14,28H,3-6,22H2,1-2H3,(H,23,24,25)/t11-,14-/m0/s1
InChIKeyOURQLIBGKNOPCW-FZMZJTMJSA-N
XLogP4.21
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.80
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-[[1-[3-(1-aminoethyl)-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylcyclopentane-1-sulfonamide
CID 156513974
[(2S)-2-[[(2E,4E)-5-amino-4-[2-(6-hydroxyhexan-3-ylamino)-5-methylpyrimidin-4-yl]penta-2,4-dienoyl]amino]-2-(3-chlorophenyl)ethyl] 3-methyl-2-(methylamino)butanoate
CID 143141159
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide
CID 140757792
5-bromo-N-(1-chloropentan-3-yl)-4-methoxypyrimidin-2-amine
CID 106999864
3-[(5-methoxypyrimidin-2-yl)amino]pentan-1-ol
CID 114600819
cis-(1R,3R)-3-[[3-bromo-1-[8-(1-hydroxypropan-2-yl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 151831018
2-[[4-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 173320300
2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 52992955
(3R)-3-[(5-chloropyrimidin-2-yl)amino]butan-1-ol
CID 130617035
2-[(5-methoxypyrimidin-2-yl)amino]butan-1-ol
CID 114600360
cis-(1R,3R)-3-[[1-(2-acetamidoquinazolin-6-yl)-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 147368613
1-(3-chloro-5-ethylphenyl)ethanamine
CID 84659367

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol?
The IUPAC name of (4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol (CID 156542149) is (4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol.
What is the SMILES notation for (4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol?
The canonical SMILES for (4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol is CC[C@@H](CCCO)Nc1ncc2c(Br)nn(-c3cc(Cl)cc([C@H](C)N)c3)c2n1.
What is the InChIKey of (4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol?
The InChIKey is OURQLIBGKNOPCW-FZMZJTMJSA-N. The full InChI is InChI=1S/C19H24BrClN6O/c1-3-14(5-4-6-28)24-19-23-10-16-17(20)26-27(18(16)25-19)15-8-12(11(2)22)7-13(21)9-15/h7-11,14,28H,3-6,22H2,1-2H3,(H,23,24,25)/t11-,14-/m0/s1.
What are the key properties of (4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol?
(4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol has a molecular weight of 467.80 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[1-[3-[(1S)-1-aminoethyl]-5-chlorophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]hexan-1-ol is sourced from PubChem (CID 156542149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).