4-(3-fluoro-5-methylphenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol

C23H29FN4O3S — CID 58117605

IUPAC4-(3-fluoro-5-methylphenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
SMILESCc1cc(F)cc(C2(O)CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C23H29FN4O3S/c1-15-12-16(14-17(24)13-15)23(29)5-7-28(8-6-23)22-26-19-4-11-32(30)20(19)21(27-22)25-18-2-9-31-10-3-18/h12-14,18,29H,2-11H2,1H3,(H,25,26,27)
InChIKeyMPVLHUXAOUFFBR-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.67
Rot. Bonds4

About 4-(3-fluoro-5-methylphenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol

4-(3-fluoro-5-methylphenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 58117605) has the molecular formula C23H29FN4O3S and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-(3-fluoro-5-methylphenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-(3-fluoro-5-methylphenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
PubChem CID58117605
Molecular FormulaC23H29FN4O3S
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC Name4-(3-fluoro-5-methylphenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
SMILESCc1cc(F)cc(C2(O)CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C23H29FN4O3S/c1-15-12-16(14-17(24)13-15)23(29)5-7-28(8-6-23)22-26-19-4-11-32(30)20(19)21(27-22)25-18-2-9-31-10-3-18/h12-14,18,29H,2-11H2,1H3,(H,25,26,27)
InChIKeyMPVLHUXAOUFFBR-UHFFFAOYSA-N
XLogP2.67
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-methylphenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 4-(3-fluoro-5-methylphenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol (CID 58117605) is 4-(3-fluoro-5-methylphenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 4-(3-fluoro-5-methylphenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 4-(3-fluoro-5-methylphenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol is Cc1cc(F)cc(C2(O)CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1.
What is the InChIKey of 4-(3-fluoro-5-methylphenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is MPVLHUXAOUFFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3S/c1-15-12-16(14-17(24)13-15)23(29)5-7-28(8-6-23)22-26-19-4-11-32(30)20(19)21(27-22)25-18-2-9-31-10-3-18/h12-14,18,29H,2-11H2,1H3,(H,25,26,27).
What are the key properties of 4-(3-fluoro-5-methylphenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
4-(3-fluoro-5-methylphenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 460.58 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-methylphenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 58117605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).