(3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine

C21H24N8O — CID 124882906

IUPAC(3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine
SMILESCC(C)(C)n1ncc2c(N3CCOC[C@@H]3c3ncnn3-c3ccccc3)ncnc21
InChIInChI=1S/C21H24N8O/c1-21(2,3)29-19-16(11-25-29)18(22-13-23-19)27-9-10-30-12-17(27)20-24-14-26-28(20)15-7-5-4-6-8-15/h4-8,11,13-14,17H,9-10,12H2,1-3H3/t17-/m1/s1
InChIKeyOXDBTDURYOQAHF-QGZVFWFLSA-N
MW404.48 g/mol
LogP2.74
Rot. Bonds3

About (3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine

(3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine (PubChem CID 124882906) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is (3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine.

Molecular Properties

Compound Name(3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine
PubChem CID124882906
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name(3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine
SMILESCC(C)(C)n1ncc2c(N3CCOC[C@@H]3c3ncnn3-c3ccccc3)ncnc21
InChIInChI=1S/C21H24N8O/c1-21(2,3)29-19-16(11-25-29)18(22-13-23-19)27-9-10-30-12-17(27)20-24-14-26-28(20)15-7-5-4-6-8-15/h4-8,11,13-14,17H,9-10,12H2,1-3H3/t17-/m1/s1
InChIKeyOXDBTDURYOQAHF-QGZVFWFLSA-N
XLogP2.74
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine?
The IUPAC name of (3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine (CID 124882906) is (3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine.
What is the SMILES notation for (3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine?
The canonical SMILES for (3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine is CC(C)(C)n1ncc2c(N3CCOC[C@@H]3c3ncnn3-c3ccccc3)ncnc21.
What is the InChIKey of (3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine?
The InChIKey is OXDBTDURYOQAHF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N8O/c1-21(2,3)29-19-16(11-25-29)18(22-13-23-19)27-9-10-30-12-17(27)20-24-14-26-28(20)15-7-5-4-6-8-15/h4-8,11,13-14,17H,9-10,12H2,1-3H3/t17-/m1/s1.
What are the key properties of (3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine?
(3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine has a molecular weight of 404.48 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1-tert-butylpyrazolo[5,4-d]pyrimidin-4-yl)-3-(2-phenyl-1,2,4-triazol-3-yl)morpholine is sourced from PubChem (CID 124882906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).