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

C20H24ClN9O — CID 86766002

IUPAC(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-chloro-4-pyridinyl)ethanol
SMILESCn1nc(Nc2nc(N[C@@H](CO)c3ccncc3Cl)nc3[nH]ncc23)cc1C(C)(C)C
InChIInChI=1S/C20H24ClN9O/c1-20(2,3)15-7-16(29-30(15)4)25-17-12-8-23-28-18(12)27-19(26-17)24-14(10-31)11-5-6-22-9-13(11)21/h5-9,14,31H,10H2,1-4H3,(H3,23,24,25,26,27,28,29)/t14-/m0/s1
InChIKeyXZMKMIWNDRGLNB-AWEZNQCLSA-N
MW441.93 g/mol
LogP3.32
Rot. Bonds6

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

(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-chloro-4-pyridinyl)ethanol (PubChem CID 86766002) has the molecular formula C20H24ClN9O and a molecular weight of 441.93 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-(3-chloro-4-pyridinyl)ethanol.

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-(3-chloro-4-pyridinyl)ethanol
PubChem CID86766002
Molecular FormulaC20H24ClN9O
Molecular Weight441.93 g/mol
Exact Mass441.18
IUPAC Name(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-chloro-4-pyridinyl)ethanol
SMILESCn1nc(Nc2nc(N[C@@H](CO)c3ccncc3Cl)nc3[nH]ncc23)cc1C(C)(C)C
InChIInChI=1S/C20H24ClN9O/c1-20(2,3)15-7-16(29-30(15)4)25-17-12-8-23-28-18(12)27-19(26-17)24-14(10-31)11-5-6-22-9-13(11)21/h5-9,14,31H,10H2,1-4H3,(H3,23,24,25,26,27,28,29)/t14-/m0/s1
InChIKeyXZMKMIWNDRGLNB-AWEZNQCLSA-N
XLogP3.32
TPSA129.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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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-(3-chloro-4-pyridinyl)ethanol?
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-(3-chloro-4-pyridinyl)ethanol (CID 86766002) is (2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-chloro-4-pyridinyl)ethanol.
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-(3-chloro-4-pyridinyl)ethanol?
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-(3-chloro-4-pyridinyl)ethanol is Cn1nc(Nc2nc(N[C@@H](CO)c3ccncc3Cl)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-(3-chloro-4-pyridinyl)ethanol?
The InChIKey is XZMKMIWNDRGLNB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24ClN9O/c1-20(2,3)15-7-16(29-30(15)4)25-17-12-8-23-28-18(12)27-19(26-17)24-14(10-31)11-5-6-22-9-13(11)21/h5-9,14,31H,10H2,1-4H3,(H3,23,24,25,26,27,28,29)/t14-/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-(3-chloro-4-pyridinyl)ethanol?
(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(3-chloro-4-pyridinyl)ethanol has a molecular weight of 441.93 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 9 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-(3-chloro-4-pyridinyl)ethanol is sourced from PubChem (CID 86766002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).