(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol

C21H32N8O — CID 86765989

IUPAC(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol
SMILESCn1nc(Nc2nc(N[C@@H](CO)C3CCCCC3)nc3[nH]ncc23)cc1C(C)(C)C
InChIInChI=1S/C21H32N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h10-11,13,15,30H,5-9,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1
InChIKeyIEMKECRSTLWZTH-HNNXBMFYSA-N
MW412.54 g/mol
LogP3.48
Rot. Bonds6

About (2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol

(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol (PubChem CID 86765989) has the molecular formula C21H32N8O and a molecular weight of 412.54 g/mol. Its IUPAC name is (2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol.

Molecular Properties

Compound Name(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol
PubChem CID86765989
Molecular FormulaC21H32N8O
Molecular Weight412.54 g/mol
Exact Mass412.27
IUPAC Name(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol
SMILESCn1nc(Nc2nc(N[C@@H](CO)C3CCCCC3)nc3[nH]ncc23)cc1C(C)(C)C
InChIInChI=1S/C21H32N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h10-11,13,15,30H,5-9,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1
InChIKeyIEMKECRSTLWZTH-HNNXBMFYSA-N
XLogP3.48
TPSA116.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol with MolForge

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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
(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
(1-(4-(3-cyclopropyl-1H-pyrazol-5-ylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperidin-2-yl)methanol (1)
CID 86765984
(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
(S)-2-cyclohexyl-2-(4-(3-cyclopropyl-1H-pyrazol-5-ylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)ethanol (2)
CID 86765985
(S)-2-cyclohexyl-2-(4-(5-isopropyl-1H-pyrazol-3-ylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)ethanol (3)
CID 86765986
(2R)-2-cyclohexyl-2-[(4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]amino}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethan-1-ol
CID 86765987
(R)-2-cyclohexyl-2-(4-(3-isopropyl-1H-pyrazol-5-ylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)ethanol (5)
CID 86765988
((S)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2-cyclohexylethanol (7)
CID 86765990
2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2-(tetrahydro-2H-pyran-4-yl)ethanol (8)
CID 86765991
(R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-3-methylbutan-1-ol (9)
CID 86765992
(R)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino)-2-(pyridin-2-yl)ethanol (14)
CID 86765997

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol?
The IUPAC name of (2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol (CID 86765989) is (2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol.
What is the SMILES notation for (2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol?
The canonical SMILES for (2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol is Cn1nc(Nc2nc(N[C@@H](CO)C3CCCCC3)nc3[nH]ncc23)cc1C(C)(C)C.
What is the InChIKey of (2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol?
The InChIKey is IEMKECRSTLWZTH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H32N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h10-11,13,15,30H,5-9,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1.
What are the key properties of (2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol?
(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol has a molecular weight of 412.54 g/mol, XLogP of 3.48, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-cyclohexylethanol is sourced from PubChem (CID 86765989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).