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

C22H26F2N4O3S — CID 25269567

IUPAC4-(3,5-difluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
SMILESO=S1CCc2nc(N3CCC(O)(c4cc(F)cc(F)c4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H26F2N4O3S/c23-15-11-14(12-16(24)13-15)22(29)4-6-28(7-5-22)21-26-18-3-10-32(30)19(18)20(27-21)25-17-1-8-31-9-2-17/h11-13,17,29H,1-10H2,(H,25,26,27)
InChIKeyVQNAYZPAMDZNSZ-UHFFFAOYSA-N
MW464.54 g/mol
LogP2.50
Rot. Bonds4

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

4-(3,5-difluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 25269567) has the molecular formula C22H26F2N4O3S and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
PubChem CID25269567
Molecular FormulaC22H26F2N4O3S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Name4-(3,5-difluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
SMILESO=S1CCc2nc(N3CCC(O)(c4cc(F)cc(F)c4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H26F2N4O3S/c23-15-11-14(12-16(24)13-15)22(29)4-6-28(7-5-22)21-26-18-3-10-32(30)19(18)20(27-21)25-17-1-8-31-9-2-17/h11-13,17,29H,1-10H2,(H,25,26,27)
InChIKeyVQNAYZPAMDZNSZ-UHFFFAOYSA-N
XLogP2.50
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 4-(3,5-difluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol (CID 25269567) is 4-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 4-(3,5-difluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol is O=S1CCc2nc(N3CCC(O)(c4cc(F)cc(F)c4)CC3)nc(NC3CCOCC3)c21.
What is the InChIKey of 4-(3,5-difluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is VQNAYZPAMDZNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O3S/c23-15-11-14(12-16(24)13-15)22(29)4-6-28(7-5-22)21-26-18-3-10-32(30)19(18)20(27-21)25-17-1-8-31-9-2-17/h11-13,17,29H,1-10H2,(H,25,26,27).
What are the key properties of 4-(3,5-difluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
4-(3,5-difluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 464.54 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 25269567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).