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

C17H18ClFN6O2 — CID 68898915

IUPAC(2R)-2-[[5-chloro-4-[(3-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
SMILESCCOc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cc3)ncc2Cl)[nH]n1
InChIInChI=1S/C17H18ClFN6O2/c1-2-27-15-7-14(24-25-15)22-16-12(18)8-20-17(23-16)21-13(9-26)10-3-5-11(19)6-4-10/h3-8,13,26H,2,9H2,1H3,(H3,20,21,22,23,24,25)/t13-/m0/s1
InChIKeyYCWDQRONFHOZTO-ZDUSSCGKSA-N
MW392.82 g/mol
LogP3.28
Rot. Bonds8

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

(2R)-2-[[5-chloro-4-[(3-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol (PubChem CID 68898915) has the molecular formula C17H18ClFN6O2 and a molecular weight of 392.82 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-4-[(3-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name(2R)-2-[[5-chloro-4-[(3-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
PubChem CID68898915
Molecular FormulaC17H18ClFN6O2
Molecular Weight392.82 g/mol
Exact Mass392.12
IUPAC Name(2R)-2-[[5-chloro-4-[(3-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
SMILESCCOc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cc3)ncc2Cl)[nH]n1
InChIInChI=1S/C17H18ClFN6O2/c1-2-27-15-7-14(24-25-15)22-16-12(18)8-20-17(23-16)21-13(9-26)10-3-5-11(19)6-4-10/h3-8,13,26H,2,9H2,1H3,(H3,20,21,22,23,24,25)/t13-/m0/s1
InChIKeyYCWDQRONFHOZTO-ZDUSSCGKSA-N
XLogP3.28
TPSA107.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 53.28
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-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
The IUPAC name of (2R)-2-[[5-chloro-4-[(3-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol (CID 68898915) is (2R)-2-[[5-chloro-4-[(3-ethoxy-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-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
The canonical SMILES for (2R)-2-[[5-chloro-4-[(3-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol is CCOc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cc3)ncc2Cl)[nH]n1.
What is the InChIKey of (2R)-2-[[5-chloro-4-[(3-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
The InChIKey is YCWDQRONFHOZTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18ClFN6O2/c1-2-27-15-7-14(24-25-15)22-16-12(18)8-20-17(23-16)21-13(9-26)10-3-5-11(19)6-4-10/h3-8,13,26H,2,9H2,1H3,(H3,20,21,22,23,24,25)/t13-/m0/s1.
What are the key properties of (2R)-2-[[5-chloro-4-[(3-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
(2R)-2-[[5-chloro-4-[(3-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol has a molecular weight of 392.82 g/mol, XLogP of 3.28, 8 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-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol is sourced from PubChem (CID 68898915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).