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

C24H29N5O2S — CID 90221634

IUPAC4-[[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C24H29N5O2S/c25-16-19-3-1-17(2-4-19)15-18-5-10-29(11-6-18)24-27-21-9-14-32(30)22(21)23(28-24)26-20-7-12-31-13-8-20/h1-4,18,20H,5-15H2,(H,26,27,28)
InChIKeyKJXLFPPSFQPGHS-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.06
Rot. Bonds5

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

4-[[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]benzonitrile (PubChem CID 90221634) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 4-[[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]benzonitrile
PubChem CID90221634
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name4-[[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C24H29N5O2S/c25-16-19-3-1-17(2-4-19)15-18-5-10-29(11-6-18)24-27-21-9-14-32(30)22(21)23(28-24)26-20-7-12-31-13-8-20/h1-4,18,20H,5-15H2,(H,26,27,28)
InChIKeyKJXLFPPSFQPGHS-UHFFFAOYSA-N
XLogP3.06
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]benzonitrile (CID 90221634) is 4-[[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]benzonitrile is N#Cc1ccc(CC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.
What is the InChIKey of 4-[[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]benzonitrile?
The InChIKey is KJXLFPPSFQPGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c25-16-19-3-1-17(2-4-19)15-18-5-10-29(11-6-18)24-27-21-9-14-32(30)22(21)23(28-24)26-20-7-12-31-13-8-20/h1-4,18,20H,5-15H2,(H,26,27,28).
What are the key properties of 4-[[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]benzonitrile?
4-[[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]benzonitrile has a molecular weight of 451.60 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 90221634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).