2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C23H28FN5O2S — CID 143791781

IUPAC2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(N2CCC(c3noc4cc(F)ccc34)CC2)nc2c1SCC2
InChIInChI=1S/C23H28FN5O2S/c1-13(2)18(12-30)25-22-21-17(7-10-32-21)26-23(27-22)29-8-5-14(6-9-29)20-16-4-3-15(24)11-19(16)31-28-20/h3-4,11,13-14,18,30H,5-10,12H2,1-2H3,(H,25,26,27)
InChIKeyGSTJTKWNWXWWCO-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.22
Rot. Bonds6

About 2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 143791781) has the molecular formula C23H28FN5O2S and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
PubChem CID143791781
Molecular FormulaC23H28FN5O2S
Molecular Weight457.58 g/mol
Exact Mass457.19
IUPAC Name2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(N2CCC(c3noc4cc(F)ccc34)CC2)nc2c1SCC2
InChIInChI=1S/C23H28FN5O2S/c1-13(2)18(12-30)25-22-21-17(7-10-32-21)26-23(27-22)29-8-5-14(6-9-29)20-16-4-3-15(24)11-19(16)31-28-20/h3-4,11,13-14,18,30H,5-10,12H2,1-2H3,(H,25,26,27)
InChIKeyGSTJTKWNWXWWCO-UHFFFAOYSA-N
XLogP4.22
TPSA87.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 143791781) is 2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is CC(C)C(CO)Nc1nc(N2CCC(c3noc4cc(F)ccc34)CC2)nc2c1SCC2.
What is the InChIKey of 2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The InChIKey is GSTJTKWNWXWWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2S/c1-13(2)18(12-30)25-22-21-17(7-10-32-21)26-23(27-22)29-8-5-14(6-9-29)20-16-4-3-15(24)11-19(16)31-28-20/h3-4,11,13-14,18,30H,5-10,12H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 457.58 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 143791781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).