(2R)-2-[[5-chloro-4-[(3-methylsulfanyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol

C16H16ClFN6OS — CID 24949404

IUPAC(2R)-2-[[5-chloro-4-[(3-methylsulfanyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
SMILESCSc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cc3)ncc2Cl)[nH]n1
InChIInChI=1S/C16H16ClFN6OS/c1-26-14-6-13(23-24-14)21-15-11(17)7-19-16(22-15)20-12(8-25)9-2-4-10(18)5-3-9/h2-7,12,25H,8H2,1H3,(H3,19,20,21,22,23,24)/t12-/m0/s1
InChIKeyHUWXPXZXPAPRPK-LBPRGKRZSA-N
MW394.86 g/mol
LogP3.60
Rot. Bonds7

About (2R)-2-[[5-chloro-4-[(3-methylsulfanyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol

(2R)-2-[[5-chloro-4-[(3-methylsulfanyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol (PubChem CID 24949404) has the molecular formula C16H16ClFN6OS and a molecular weight of 394.86 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-4-[(3-methylsulfanyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name(2R)-2-[[5-chloro-4-[(3-methylsulfanyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
PubChem CID24949404
Molecular FormulaC16H16ClFN6OS
Molecular Weight394.86 g/mol
Exact Mass394.08
IUPAC Name(2R)-2-[[5-chloro-4-[(3-methylsulfanyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
SMILESCSc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cc3)ncc2Cl)[nH]n1
InChIInChI=1S/C16H16ClFN6OS/c1-26-14-6-13(23-24-14)21-15-11(17)7-19-16(22-15)20-12(8-25)9-2-4-10(18)5-3-9/h2-7,12,25H,8H2,1H3,(H3,19,20,21,22,23,24)/t12-/m0/s1
InChIKeyHUWXPXZXPAPRPK-LBPRGKRZSA-N
XLogP3.60
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-chloro-4-[(3-methylsulfanyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
The IUPAC name of (2R)-2-[[5-chloro-4-[(3-methylsulfanyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol (CID 24949404) is (2R)-2-[[5-chloro-4-[(3-methylsulfanyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol.
What is the SMILES notation for (2R)-2-[[5-chloro-4-[(3-methylsulfanyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
The canonical SMILES for (2R)-2-[[5-chloro-4-[(3-methylsulfanyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol is CSc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cc3)ncc2Cl)[nH]n1.
What is the InChIKey of (2R)-2-[[5-chloro-4-[(3-methylsulfanyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
The InChIKey is HUWXPXZXPAPRPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16ClFN6OS/c1-26-14-6-13(23-24-14)21-15-11(17)7-19-16(22-15)20-12(8-25)9-2-4-10(18)5-3-9/h2-7,12,25H,8H2,1H3,(H3,19,20,21,22,23,24)/t12-/m0/s1.
What are the key properties of (2R)-2-[[5-chloro-4-[(3-methylsulfanyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
(2R)-2-[[5-chloro-4-[(3-methylsulfanyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol has a molecular weight of 394.86 g/mol, XLogP of 3.60, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-chloro-4-[(3-methylsulfanyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol is sourced from PubChem (CID 24949404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).