(2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol

C23H25N5O3S — CID 91163227

IUPAC(2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol
SMILESC=S(N)(=O)c1cccc(Nc2ncc(C#Cc3cccc(OC)c3)c(N[C@H](C)CO)n2)c1
InChIInChI=1S/C23H25N5O3S/c1-16(15-29)26-22-18(11-10-17-6-4-8-20(12-17)31-2)14-25-23(28-22)27-19-7-5-9-21(13-19)32(3,24)30/h4-9,12-14,16,29H,3,15H2,1-2H3,(H2,24,30)(H2,25,26,27,28)/t16-,32?/m1/s1
InChIKeyKTCNLCBRNFNIAJ-FCBBPLNGSA-N
MW451.55 g/mol
LogP2.37
Rot. Bonds7

About (2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol

(2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 91163227) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is (2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID91163227
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name(2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol
SMILESC=S(N)(=O)c1cccc(Nc2ncc(C#Cc3cccc(OC)c3)c(N[C@H](C)CO)n2)c1
InChIInChI=1S/C23H25N5O3S/c1-16(15-29)26-22-18(11-10-17-6-4-8-20(12-17)31-2)14-25-23(28-22)27-19-7-5-9-21(13-19)32(3,24)30/h4-9,12-14,16,29H,3,15H2,1-2H3,(H2,24,30)(H2,25,26,27,28)/t16-,32?/m1/s1
InChIKeyKTCNLCBRNFNIAJ-FCBBPLNGSA-N
XLogP2.37
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol 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

CID 89219873
CID 89219873
3-[2-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]ethynyl]benzene-1,2-diol
CID 91271038
3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride
CID 142188400
(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 25152159
CID 89219806
CID 89219806
ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 59550866
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
ethyl N-[[4-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 89219809
(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 58985789
N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide
CID 59684683
3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide
CID 58890928
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol (CID 91163227) is (2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol is C=S(N)(=O)c1cccc(Nc2ncc(C#Cc3cccc(OC)c3)c(N[C@H](C)CO)n2)c1.
What is the InChIKey of (2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is KTCNLCBRNFNIAJ-FCBBPLNGSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-16(15-29)26-22-18(11-10-17-6-4-8-20(12-17)31-2)14-25-23(28-22)27-19-7-5-9-21(13-19)32(3,24)30/h4-9,12-14,16,29H,3,15H2,1-2H3,(H2,24,30)(H2,25,26,27,28)/t16-,32?/m1/s1.
What are the key properties of (2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol?
(2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 451.55 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-[2-(3-methoxyphenyl)ethynyl]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 91163227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).