2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol

C16H22ClN7O3S — CID 71610551

IUPAC2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
SMILESC=CS(=O)(=O)N1CCC[C@H]1CNc1nc(Nc2cnn(CCO)c2)ncc1Cl
InChIInChI=1S/C16H22ClN7O3S/c1-2-28(26,27)24-5-3-4-13(24)9-18-15-14(17)10-19-16(22-15)21-12-8-20-23(11-12)6-7-25/h2,8,10-11,13,25H,1,3-7,9H2,(H2,18,19,21,22)/t13-/m0/s1
InChIKeyIYXHWXLYRYKBEB-ZDUSSCGKSA-N
MW427.92 g/mol
LogP1.41
Rot. Bonds9

About 2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol

2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol (PubChem CID 71610551) has the molecular formula C16H22ClN7O3S and a molecular weight of 427.92 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
PubChem CID71610551
Molecular FormulaC16H22ClN7O3S
Molecular Weight427.92 g/mol
Exact Mass427.12
IUPAC Name2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
SMILESC=CS(=O)(=O)N1CCC[C@H]1CNc1nc(Nc2cnn(CCO)c2)ncc1Cl
InChIInChI=1S/C16H22ClN7O3S/c1-2-28(26,27)24-5-3-4-13(24)9-18-15-14(17)10-19-16(22-15)21-12-8-20-23(11-12)6-7-25/h2,8,10-11,13,25H,1,3-7,9H2,(H2,18,19,21,22)/t13-/m0/s1
InChIKeyIYXHWXLYRYKBEB-ZDUSSCGKSA-N
XLogP1.41
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 78132612
1-[(2S)-2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 71612545
1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 78132610
1-[(2R)-2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 71612413
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine
CID 78133105
1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 71612544
1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 71610687
5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 71611355
1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 71610821
3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 71611211
4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile
CID 78132860
(1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 68785928

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol (CID 71610551) is 2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol is C=CS(=O)(=O)N1CCC[C@H]1CNc1nc(Nc2cnn(CCO)c2)ncc1Cl.
What is the InChIKey of 2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The InChIKey is IYXHWXLYRYKBEB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22ClN7O3S/c1-2-28(26,27)24-5-3-4-13(24)9-18-15-14(17)10-19-16(22-15)21-12-8-20-23(11-12)6-7-25/h2,8,10-11,13,25H,1,3-7,9H2,(H2,18,19,21,22)/t13-/m0/s1.
What are the key properties of 2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol has a molecular weight of 427.92 g/mol, XLogP of 1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 71610551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).