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

C28H37N5O3S — CID 58117754

IUPAC[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N1CCCCC1
InChIInChI=1S/C28H37N5O3S/c34-27(32-13-2-1-3-14-32)22-6-4-20(5-7-22)21-8-15-33(16-9-21)28-30-24-12-19-37(35)25(24)26(31-28)29-23-10-17-36-18-11-23/h4-7,21,23H,1-3,8-19H2,(H,29,30,31)
InChIKeyMCFZYWVWGRUSSU-UHFFFAOYSA-N
MW523.70 g/mol
LogP3.74
Rot. Bonds5

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

[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 58117754) has the molecular formula C28H37N5O3S and a molecular weight of 523.70 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]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone
PubChem CID58117754
Molecular FormulaC28H37N5O3S
Molecular Weight523.70 g/mol
Exact Mass523.26
IUPAC Name[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N1CCCCC1
InChIInChI=1S/C28H37N5O3S/c34-27(32-13-2-1-3-14-32)22-6-4-20(5-7-22)21-8-15-33(16-9-21)28-30-24-12-19-37(35)25(24)26(31-28)29-23-10-17-36-18-11-23/h4-7,21,23H,1-3,8-19H2,(H,29,30,31)
InChIKeyMCFZYWVWGRUSSU-UHFFFAOYSA-N
XLogP3.74
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 53.74
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]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone (CID 58117754) is [4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone.
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]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N1CCCCC1.
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]phenyl]-piperidin-1-ylmethanone?
The InChIKey is MCFZYWVWGRUSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3S/c34-27(32-13-2-1-3-14-32)22-6-4-20(5-7-22)21-8-15-33(16-9-21)28-30-24-12-19-37(35)25(24)26(31-28)29-23-10-17-36-18-11-23/h4-7,21,23H,1-3,8-19H2,(H,29,30,31).
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]phenyl]-piperidin-1-ylmethanone?
[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 523.70 g/mol, XLogP of 3.74, 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]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58117754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).