3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride

C14H17FN4O3S — CID 142188400

IUPAC3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride
SMILESCc1cnc(Nc2cccc(S(=O)(=O)F)c2)nc1N[C@H](C)CO
InChIInChI=1S/C14H17FN4O3S/c1-9-7-16-14(19-13(9)17-10(2)8-20)18-11-4-3-5-12(6-11)23(15,21)22/h3-7,10,20H,8H2,1-2H3,(H2,16,17,18,19)/t10-/m1/s1
InChIKeyKCNUKCVAUXBSCK-SNVBAGLBSA-N
MW340.38 g/mol
LogP1.98
Rot. Bonds6

About 3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride

3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride (PubChem CID 142188400) has the molecular formula C14H17FN4O3S and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride
PubChem CID142188400
Molecular FormulaC14H17FN4O3S
Molecular Weight340.38 g/mol
Exact Mass340.10
IUPAC Name3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride
SMILESCc1cnc(Nc2cccc(S(=O)(=O)F)c2)nc1N[C@H](C)CO
InChIInChI=1S/C14H17FN4O3S/c1-9-7-16-14(19-13(9)17-10(2)8-20)18-11-4-3-5-12(6-11)23(15,21)22/h3-7,10,20H,8H2,1-2H3,(H2,16,17,18,19)/t10-/m1/s1
InChIKeyKCNUKCVAUXBSCK-SNVBAGLBSA-N
XLogP1.98
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 58890922
ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 59550866
3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide
CID 58890928
N,N-dimethyl-3-[[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 121475823
5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 58891290
ethyl N-[[3-[[5-(4-ethylphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985727
N-methyl-3-[[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 91531044
(2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol
CID 91163227
(2R)-2-[[5-bromo-2-[3-[2-[[4-(1,1-difluoroethyl)phenyl]methyl]prop-2-enylsulfonyl]anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 142188373
ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
CID 143608106
4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 58890940
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride
CID 58981909

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride?
The IUPAC name of 3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride (CID 142188400) is 3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride?
The canonical SMILES for 3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride is Cc1cnc(Nc2cccc(S(=O)(=O)F)c2)nc1N[C@H](C)CO.
What is the InChIKey of 3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride?
The InChIKey is KCNUKCVAUXBSCK-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17FN4O3S/c1-9-7-16-14(19-13(9)17-10(2)8-20)18-11-4-3-5-12(6-11)23(15,21)22/h3-7,10,20H,8H2,1-2H3,(H2,16,17,18,19)/t10-/m1/s1.
What are the key properties of 3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride?
3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride has a molecular weight of 340.38 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride is sourced from PubChem (CID 142188400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).