(2S)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol

C18H19ClN6O — CID 11947794

IUPAC(2S)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol
SMILESOC[C@@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1
InChIInChI=1S/C18H19ClN6O/c19-13-9-20-18(21-15(10-26)11-4-2-1-3-5-11)23-17(13)22-16-8-14(24-25-16)12-6-7-12/h1-5,8-9,12,15,26H,6-7,10H2,(H3,20,21,22,23,24,25)/t15-/m1/s1
InChIKeyYQFURRUHGFTRNW-OAHLLOKOSA-N
MW370.84 g/mol
LogP3.62
Rot. Bonds7

About (2S)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol

(2S)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol (PubChem CID 11947794) has the molecular formula C18H19ClN6O and a molecular weight of 370.84 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol
PubChem CID11947794
Molecular FormulaC18H19ClN6O
Molecular Weight370.84 g/mol
Exact Mass370.13
IUPAC Name(2S)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol
SMILESOC[C@@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1
InChIInChI=1S/C18H19ClN6O/c19-13-9-20-18(21-15(10-26)11-4-2-1-3-5-11)23-17(13)22-16-8-14(24-25-16)12-6-7-12/h1-5,8-9,12,15,26H,6-7,10H2,(H3,20,21,22,23,24,25)/t15-/m1/s1
InChIKeyYQFURRUHGFTRNW-OAHLLOKOSA-N
XLogP3.62
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2-phenylethanol (11)
CID 86765994
(3S)-3-({5-Chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-3-(4-fluorophenyl)-N-methylpropanamide
CID 11441796
(2R)-2-({5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-2-(4-fluorophenyl)ethan-1-ol
CID 11978451
(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
(3s)-3-({5-Chloro-4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-3-(4-fluorophenyl)-n,n-dimethylpropanamide
CID 24949093
(2R)-2-({5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-2-phenylethan-1-ol
CID 24949401
(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
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 24949094
5-chloro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 24949096

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol (CID 11947794) is (2S)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol is OC[C@@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1.
What is the InChIKey of (2S)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol?
The InChIKey is YQFURRUHGFTRNW-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19ClN6O/c19-13-9-20-18(21-15(10-26)11-4-2-1-3-5-11)23-17(13)22-16-8-14(24-25-16)12-6-7-12/h1-5,8-9,12,15,26H,6-7,10H2,(H3,20,21,22,23,24,25)/t15-/m1/s1.
What are the key properties of (2S)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol?
(2S)-2-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol has a molecular weight of 370.84 g/mol, XLogP of 3.62, 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-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-phenylethanol is sourced from PubChem (CID 11947794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).