[(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium

C21H30N5O2S+ — CID 143791844

IUPAC[(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium
SMILESCC(C)[C@H](CO)[NH2+]c1nc(N2CCC(c3ccncc3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C21H29N5O2S/c1-14(2)18(13-27)23-20-19-17(7-12-29(19)28)24-21(25-20)26-10-5-16(6-11-26)15-3-8-22-9-4-15/h3-4,8-9,14,16,18,27H,5-7,10-13H2,1-2H3,(H,23,24,25)/p+1/t18-,29?/m0/s1
InChIKeyXBJPSZDTGMVUPO-STFFIMJZSA-O
MW416.57 g/mol
LogP1.13
Rot. Bonds6

About [(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium

[(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium (PubChem CID 143791844) has the molecular formula C21H30N5O2S+ and a molecular weight of 416.57 g/mol. Its IUPAC name is [(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium.

Molecular Properties

Compound Name[(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium
PubChem CID143791844
Molecular FormulaC21H30N5O2S+
Molecular Weight416.57 g/mol
Exact Mass416.21
IUPAC Name[(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium
SMILESCC(C)[C@H](CO)[NH2+]c1nc(N2CCC(c3ccncc3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C21H29N5O2S/c1-14(2)18(13-27)23-20-19-17(7-12-29(19)28)24-21(25-20)26-10-5-16(6-11-26)15-3-8-22-9-4-15/h3-4,8-9,14,16,18,27H,5-7,10-13H2,1-2H3,(H,23,24,25)/p+1/t18-,29?/m0/s1
InChIKeyXBJPSZDTGMVUPO-STFFIMJZSA-O
XLogP1.13
TPSA95.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium?
The IUPAC name of [(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium (CID 143791844) is [(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium.
What is the SMILES notation for [(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium?
The canonical SMILES for [(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium is CC(C)[C@H](CO)[NH2+]c1nc(N2CCC(c3ccncc3)CC2)nc2c1S(=O)CC2.
What is the InChIKey of [(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium?
The InChIKey is XBJPSZDTGMVUPO-STFFIMJZSA-O. The full InChI is InChI=1S/C21H29N5O2S/c1-14(2)18(13-27)23-20-19-17(7-12-29(19)28)24-21(25-20)26-10-5-16(6-11-26)15-3-8-22-9-4-15/h3-4,8-9,14,16,18,27H,5-7,10-13H2,1-2H3,(H,23,24,25)/p+1/t18-,29?/m0/s1.
What are the key properties of [(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium?
[(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium has a molecular weight of 416.57 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hydroxy-3-methylbutan-2-yl]-[5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azanium is sourced from PubChem (CID 143791844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).