3-[[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]amino]propan-1-ol

C20H23ClF2N4O3S — CID 11655820

IUPAC3-[[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]amino]propan-1-ol
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(NCCCO)CC3)c2C1
InChIInChI=1S/C20H23ClF2N4O3S/c21-15-9-16(22)13(8-17(15)23)19-25-18-11-31(29,30)10-14(18)20(26-19)27-5-2-12(3-6-27)24-4-1-7-28/h8-9,12,24,28H,1-7,10-11H2
InChIKeyWUNDIMPQDBXRNO-UHFFFAOYSA-N
MW472.95 g/mol
LogP2.44
Rot. Bonds6

About 3-[[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]amino]propan-1-ol

3-[[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]amino]propan-1-ol (PubChem CID 11655820) has the molecular formula C20H23ClF2N4O3S and a molecular weight of 472.95 g/mol. Its IUPAC name is 3-[[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]amino]propan-1-ol
PubChem CID11655820
Molecular FormulaC20H23ClF2N4O3S
Molecular Weight472.95 g/mol
Exact Mass472.11
IUPAC Name3-[[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]amino]propan-1-ol
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(NCCCO)CC3)c2C1
InChIInChI=1S/C20H23ClF2N4O3S/c21-15-9-16(22)13(8-17(15)23)19-25-18-11-31(29,30)10-14(18)20(26-19)27-5-2-12(3-6-27)24-4-1-7-28/h8-9,12,24,28H,1-7,10-11H2
InChIKeyWUNDIMPQDBXRNO-UHFFFAOYSA-N
XLogP2.44
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]amino]propan-1-ol (CID 11655820) is 3-[[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]amino]propan-1-ol is O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(NCCCO)CC3)c2C1.
What is the InChIKey of 3-[[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]amino]propan-1-ol?
The InChIKey is WUNDIMPQDBXRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N4O3S/c21-15-9-16(22)13(8-17(15)23)19-25-18-11-31(29,30)10-14(18)20(26-19)27-5-2-12(3-6-27)24-4-1-7-28/h8-9,12,24,28H,1-7,10-11H2.
What are the key properties of 3-[[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]amino]propan-1-ol?
3-[[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]amino]propan-1-ol has a molecular weight of 472.95 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 11655820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).