(2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C23H28FN5O3S — CID 58117897

IUPAC(2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(N2CCC(c3noc4ccc(F)cc34)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C23H28FN5O3S/c1-13(2)18(12-30)25-22-21-17(7-10-33(21)31)26-23(27-22)29-8-5-14(6-9-29)20-16-11-15(24)3-4-19(16)32-28-20/h3-4,11,13-14,18,30H,5-10,12H2,1-2H3,(H,25,26,27)/t18-,33?/m0/s1
InChIKeyPNTFLBKFIQFXGC-YFIRRCFKSA-N
MW473.57 g/mol
LogP3.23
Rot. Bonds6

About (2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

(2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 58117897) has the molecular formula C23H28FN5O3S and a molecular weight of 473.57 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
PubChem CID58117897
Molecular FormulaC23H28FN5O3S
Molecular Weight473.57 g/mol
Exact Mass473.19
IUPAC Name(2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(N2CCC(c3noc4ccc(F)cc34)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C23H28FN5O3S/c1-13(2)18(12-30)25-22-21-17(7-10-33(21)31)26-23(27-22)29-8-5-14(6-9-29)20-16-11-15(24)3-4-19(16)32-28-20/h3-4,11,13-14,18,30H,5-10,12H2,1-2H3,(H,25,26,27)/t18-,33?/m0/s1
InChIKeyPNTFLBKFIQFXGC-YFIRRCFKSA-N
XLogP3.23
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 66669835
(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
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
(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 58117793
2-[[(5R)-2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 123735121
4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
CID 25266728
3-methyl-2-[[2-[4-[3-[(2S)-2-methyl-1,2-dihydropyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol
CID 143792298
1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol
CID 58117617
4-(4-chlorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
CID 58117750
(2R)-2-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 161133824
(2R)-2-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 25265609
2-[[(5R)-2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 123818436

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 58117897) is (2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is CC(C)[C@H](CO)Nc1nc(N2CCC(c3noc4ccc(F)cc34)CC2)nc2c1S(=O)CC2.
What is the InChIKey of (2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The InChIKey is PNTFLBKFIQFXGC-YFIRRCFKSA-N. The full InChI is InChI=1S/C23H28FN5O3S/c1-13(2)18(12-30)25-22-21-17(7-10-33(21)31)26-23(27-22)29-8-5-14(6-9-29)20-16-11-15(24)3-4-19(16)32-28-20/h3-4,11,13-14,18,30H,5-10,12H2,1-2H3,(H,25,26,27)/t18-,33?/m0/s1.
What are the key properties of (2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 473.57 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 58117897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).