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

C18H18ClFN6O — CID 11978451

IUPAC(2R)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
SMILESOC[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIInChI=1S/C18H18ClFN6O/c19-13-8-21-18(22-15(9-27)11-3-5-12(20)6-4-11)24-17(13)23-16-7-14(25-26-16)10-1-2-10/h3-8,10,15,27H,1-2,9H2,(H3,21,22,23,24,25,26)/t15-/m0/s1
InChIKeyFXSOVNSBVDXYOV-HNNXBMFYSA-N
MW388.83 g/mol
LogP3.76
Rot. Bonds7

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

(2R)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol (PubChem CID 11978451) has the molecular formula C18H18ClFN6O and a molecular weight of 388.83 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name(2R)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
PubChem CID11978451
Molecular FormulaC18H18ClFN6O
Molecular Weight388.83 g/mol
Exact Mass388.12
IUPAC Name(2R)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
SMILESOC[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIInChI=1S/C18H18ClFN6O/c19-13-8-21-18(22-15(9-27)11-3-5-12(20)6-4-11)24-17(13)23-16-7-14(25-26-16)10-1-2-10/h3-8,10,15,27H,1-2,9H2,(H3,21,22,23,24,25,26)/t15-/m0/s1
InChIKeyFXSOVNSBVDXYOV-HNNXBMFYSA-N
XLogP3.76
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol with MolForge

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Related Compounds

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(3S)-3-({5-Chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-3-(4-fluorophenyl)-N-methylpropanamide
CID 11441796
(S)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino)-2-(3-fluorophenyl)ethanol (17)
CID 86766000
5-bromo-N4-(3-cyclopropyl-1H-pyrazol-5-yl)-N2-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
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(2R)-2-({5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-2-phenylethan-1-ol
CID 24949401
(S)-5-Chloro-N4-(5-cyclopropyl-1H-pyrazol-3-yl)-N2-(1-(5-fluoropyridin-2-yl)ethyl)pyrimidine-2,4-diamine
CID 16097528
(2R)-3-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,2-diol
CID 24949245
(2S)-2-({5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-2-phenylethan-1-ol
CID 24949092
(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethan-1-ol
CID 86765993
2-[[5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]amino]propane-1,3-diol
CID 11978448

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
The IUPAC name of (2R)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol (CID 11978451) is (2R)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol.
What is the SMILES notation for (2R)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
The canonical SMILES for (2R)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol is OC[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
The InChIKey is FXSOVNSBVDXYOV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18ClFN6O/c19-13-8-21-18(22-15(9-27)11-3-5-12(20)6-4-11)24-17(13)23-16-7-14(25-26-16)10-1-2-10/h3-8,10,15,27H,1-2,9H2,(H3,21,22,23,24,25,26)/t15-/m0/s1.
What are the key properties of (2R)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol?
(2R)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol has a molecular weight of 388.83 g/mol, XLogP of 3.76, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol is sourced from PubChem (CID 11978451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).