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

C20H30N8O2 — CID 86765991

IUPAC2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(oxan-4-yl)ethanol
SMILESCn1nc(Nc2nc(NC(CO)C3CCOCC3)nc3[nH]ncc23)cc1C(C)(C)C
InChIInChI=1S/C20H30N8O2/c1-20(2,3)15-9-16(27-28(15)4)23-17-13-10-21-26-18(13)25-19(24-17)22-14(11-29)12-5-7-30-8-6-12/h9-10,12,14,29H,5-8,11H2,1-4H3,(H3,21,22,23,24,25,26,27)
InChIKeyBTEOKQZZSSCBFW-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.33
Rot. Bonds6

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

2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(oxan-4-yl)ethanol (PubChem CID 86765991) has the molecular formula C20H30N8O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(oxan-4-yl)ethanol.

Molecular Properties

Compound Name2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(oxan-4-yl)ethanol
PubChem CID86765991
Molecular FormulaC20H30N8O2
Molecular Weight414.51 g/mol
Exact Mass414.25
IUPAC Name2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(oxan-4-yl)ethanol
SMILESCn1nc(Nc2nc(NC(CO)C3CCOCC3)nc3[nH]ncc23)cc1C(C)(C)C
InChIInChI=1S/C20H30N8O2/c1-20(2,3)15-9-16(27-28(15)4)23-17-13-10-21-26-18(13)25-19(24-17)22-14(11-29)12-5-7-30-8-6-12/h9-10,12,14,29H,5-8,11H2,1-4H3,(H3,21,22,23,24,25,26,27)
InChIKeyBTEOKQZZSSCBFW-UHFFFAOYSA-N
XLogP2.33
TPSA125.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(oxan-4-yl)ethanol?
The IUPAC name of 2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(oxan-4-yl)ethanol (CID 86765991) is 2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(oxan-4-yl)ethanol.
What is the SMILES notation for 2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(oxan-4-yl)ethanol?
The canonical SMILES for 2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(oxan-4-yl)ethanol is Cn1nc(Nc2nc(NC(CO)C3CCOCC3)nc3[nH]ncc23)cc1C(C)(C)C.
What is the InChIKey of 2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(oxan-4-yl)ethanol?
The InChIKey is BTEOKQZZSSCBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O2/c1-20(2,3)15-9-16(27-28(15)4)23-17-13-10-21-26-18(13)25-19(24-17)22-14(11-29)12-5-7-30-8-6-12/h9-10,12,14,29H,5-8,11H2,1-4H3,(H3,21,22,23,24,25,26,27).
What are the key properties of 2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(oxan-4-yl)ethanol?
2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(oxan-4-yl)ethanol has a molecular weight of 414.51 g/mol, XLogP of 2.33, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-(oxan-4-yl)ethanol is sourced from PubChem (CID 86765991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).