(2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol

C21H32N6O3S — CID 58117789

IUPAC(2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCC(C)c1noc(C2CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)n1
InChIInChI=1S/C21H32N6O3S/c1-12(2)16(11-28)22-19-17-15(7-10-31(17)29)23-21(25-19)27-8-5-14(6-9-27)20-24-18(13(3)4)26-30-20/h12-14,16,28H,5-11H2,1-4H3,(H,22,23,25)/t16-,31?/m0/s1
InChIKeyHKQNCTWRQUVIEK-YDIHDLSKSA-N
MW448.59 g/mol
LogP2.46
Rot. Bonds7

About (2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol

(2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 58117789) has the molecular formula C21H32N6O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol
PubChem CID58117789
Molecular FormulaC21H32N6O3S
Molecular Weight448.59 g/mol
Exact Mass448.23
IUPAC Name(2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCC(C)c1noc(C2CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)n1
InChIInChI=1S/C21H32N6O3S/c1-12(2)16(11-28)22-19-17-15(7-10-31(17)29)23-21(25-19)27-8-5-14(6-9-27)20-24-18(13(3)4)26-30-20/h12-14,16,28H,5-11H2,1-4H3,(H,22,23,25)/t16-,31?/m0/s1
InChIKeyHKQNCTWRQUVIEK-YDIHDLSKSA-N
XLogP2.46
TPSA117.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of (2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol (CID 58117789) is (2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol is CC(C)c1noc(C2CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)n1.
What is the InChIKey of (2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is HKQNCTWRQUVIEK-YDIHDLSKSA-N. The full InChI is InChI=1S/C21H32N6O3S/c1-12(2)16(11-28)22-19-17-15(7-10-31(17)29)23-21(25-19)27-8-5-14(6-9-27)20-24-18(13(3)4)26-30-20/h12-14,16,28H,5-11H2,1-4H3,(H,22,23,25)/t16-,31?/m0/s1.
What are the key properties of (2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol?
(2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 448.59 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 58117789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).