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

C22H29FN4O3S — CID 58117878

IUPAC(2R)-2-[[2-[4-(4-fluorophenoxy)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(Oc3ccc(F)cc3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C22H29FN4O3S/c1-14(2)19(13-28)24-21-20-18(9-12-31(20)29)25-22(26-21)27-10-7-17(8-11-27)30-16-5-3-15(23)4-6-16/h3-6,14,17,19,28H,7-13H2,1-2H3,(H,24,25,26)/t19-,31?/m0/s1
InChIKeyDEWSQNZWSRIDRM-LRECHQAASA-N
MW448.56 g/mol
LogP2.76
Rot. Bonds7

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

(2R)-2-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 58117878) has the molecular formula C22H29FN4O3S and a molecular weight of 448.56 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(4-fluorophenoxy)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-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
PubChem CID58117878
Molecular FormulaC22H29FN4O3S
Molecular Weight448.56 g/mol
Exact Mass448.19
IUPAC Name(2R)-2-[[2-[4-(4-fluorophenoxy)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(Oc3ccc(F)cc3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C22H29FN4O3S/c1-14(2)19(13-28)24-21-20-18(9-12-31(20)29)25-22(26-21)27-10-7-17(8-11-27)30-16-5-3-15(23)4-6-16/h3-6,14,17,19,28H,7-13H2,1-2H3,(H,24,25,26)/t19-,31?/m0/s1
InChIKeyDEWSQNZWSRIDRM-LRECHQAASA-N
XLogP2.76
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[2-[4-(4-fluorophenoxy)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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(4-fluorophenoxy)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-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 58117878) is (2R)-2-[[2-[4-(4-fluorophenoxy)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-(4-fluorophenoxy)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-(4-fluorophenoxy)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(Oc3ccc(F)cc3)CC2)nc2c1S(=O)CC2.
What is the InChIKey of (2R)-2-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The InChIKey is DEWSQNZWSRIDRM-LRECHQAASA-N. The full InChI is InChI=1S/C22H29FN4O3S/c1-14(2)19(13-28)24-21-20-18(9-12-31(20)29)25-22(26-21)27-10-7-17(8-11-27)30-16-5-3-15(23)4-6-16/h3-6,14,17,19,28H,7-13H2,1-2H3,(H,24,25,26)/t19-,31?/m0/s1.
What are the key properties of (2R)-2-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 448.56 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 58117878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).