4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carbonitrile

C23H26FN5O2S — CID 58117955

IUPAC4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carbonitrile
SMILESN#CC1(c2ccc(F)cc2)CCN(c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)CC1
InChIInChI=1S/C23H26FN5O2S/c24-17-3-1-16(2-4-17)23(15-25)8-10-29(11-9-23)22-27-19-7-14-32(30)20(19)21(28-22)26-18-5-12-31-13-6-18/h1-4,18H,5-14H2,(H,26,27,28)
InChIKeyKAHDIRPOUDAPBJ-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.93
Rot. Bonds4

About 4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carbonitrile

4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carbonitrile (PubChem CID 58117955) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carbonitrile
PubChem CID58117955
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC Name4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carbonitrile
SMILESN#CC1(c2ccc(F)cc2)CCN(c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)CC1
InChIInChI=1S/C23H26FN5O2S/c24-17-3-1-16(2-4-17)23(15-25)8-10-29(11-9-23)22-27-19-7-14-32(30)20(19)21(28-22)26-18-5-12-31-13-6-18/h1-4,18H,5-14H2,(H,26,27,28)
InChIKeyKAHDIRPOUDAPBJ-UHFFFAOYSA-N
XLogP2.93
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carbonitrile (CID 58117955) is 4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carbonitrile is N#CC1(c2ccc(F)cc2)CCN(c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carbonitrile?
The InChIKey is KAHDIRPOUDAPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c24-17-3-1-16(2-4-17)23(15-25)8-10-29(11-9-23)22-27-19-7-14-32(30)20(19)21(28-22)26-18-5-12-31-13-6-18/h1-4,18H,5-14H2,(H,26,27,28).
What are the key properties of 4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carbonitrile?
4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carbonitrile has a molecular weight of 455.56 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 58117955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).