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

C18H20ClFN6O — CID 11440709

IUPAC(2S)-2-[[5-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
SMILESCC(C)c1cc(Nc2nc(N[C@H](CO)c3ccc(F)cc3)ncc2Cl)n[nH]1
InChIInChI=1S/C18H20ClFN6O/c1-10(2)14-7-16(26-25-14)23-17-13(19)8-21-18(24-17)22-15(9-27)11-3-5-12(20)6-4-11/h3-8,10,15,27H,9H2,1-2H3,(H3,21,22,23,24,25,26)/t15-/m1/s1
InChIKeyIBUHSAHKOSHFCX-OAHLLOKOSA-N
MW390.85 g/mol
LogP4.00
Rot. Bonds7

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

(2S)-2-[[5-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol (PubChem CID 11440709) has the molecular formula C18H20ClFN6O and a molecular weight of 390.85 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
PubChem CID11440709
Molecular FormulaC18H20ClFN6O
Molecular Weight390.85 g/mol
Exact Mass390.14
IUPAC Name(2S)-2-[[5-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
SMILESCC(C)c1cc(Nc2nc(N[C@H](CO)c3ccc(F)cc3)ncc2Cl)n[nH]1
InChIInChI=1S/C18H20ClFN6O/c1-10(2)14-7-16(26-25-14)23-17-13(19)8-21-18(24-17)22-15(9-27)11-3-5-12(20)6-4-11/h3-8,10,15,27H,9H2,1-2H3,(H3,21,22,23,24,25,26)/t15-/m1/s1
InChIKeyIBUHSAHKOSHFCX-OAHLLOKOSA-N
XLogP4.00
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
The IUPAC name of (2S)-2-[[5-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol (CID 11440709) is (2S)-2-[[5-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol.
What is the SMILES notation for (2S)-2-[[5-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
The canonical SMILES for (2S)-2-[[5-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol is CC(C)c1cc(Nc2nc(N[C@H](CO)c3ccc(F)cc3)ncc2Cl)n[nH]1.
What is the InChIKey of (2S)-2-[[5-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
The InChIKey is IBUHSAHKOSHFCX-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20ClFN6O/c1-10(2)14-7-16(26-25-14)23-17-13(19)8-21-18(24-17)22-15(9-27)11-3-5-12(20)6-4-11/h3-8,10,15,27H,9H2,1-2H3,(H3,21,22,23,24,25,26)/t15-/m1/s1.
What are the key properties of (2S)-2-[[5-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
(2S)-2-[[5-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol has a molecular weight of 390.85 g/mol, XLogP of 4.00, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol is sourced from PubChem (CID 11440709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).