(5S)-5-[[2-[4-[C-[(Z)-2-aminoethenyl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

C21H30N8O2S — CID 70170225

IUPAC(5S)-5-[[2-[4-[C-[(Z)-2-aminoethenyl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESC=C/N=C(/C=C\N)N1CCN(c2nc3c(c(N[C@H]4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1
InChIInChI=1S/C21H30N8O2S/c1-3-23-17(6-8-22)28-9-11-29(12-10-28)21-25-16-7-13-32(31)19(16)20(26-21)24-15-4-5-18(30)27(2)14-15/h3,6,8,15H,1,4-5,7,9-14,22H2,2H3,(H,24,25,26)/b8-6-,23-17-/t15-,32?/m0/s1
InChIKeyXUSXGOZMNUOMQL-ZWXIQSLPSA-N
MW458.59 g/mol
LogP0.31
Rot. Bonds5

About (5S)-5-[[2-[4-[C-[(Z)-2-aminoethenyl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

(5S)-5-[[2-[4-[C-[(Z)-2-aminoethenyl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 70170225) has the molecular formula C21H30N8O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is (5S)-5-[[2-[4-[C-[(Z)-2-aminoethenyl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[2-[4-[C-[(Z)-2-aminoethenyl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
PubChem CID70170225
Molecular FormulaC21H30N8O2S
Molecular Weight458.59 g/mol
Exact Mass458.22
IUPAC Name(5S)-5-[[2-[4-[C-[(Z)-2-aminoethenyl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESC=C/N=C(/C=C\N)N1CCN(c2nc3c(c(N[C@H]4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1
InChIInChI=1S/C21H30N8O2S/c1-3-23-17(6-8-22)28-9-11-29(12-10-28)21-25-16-7-13-32(31)19(16)20(26-21)24-15-4-5-18(30)27(2)14-15/h3,6,8,15H,1,4-5,7,9-14,22H2,2H3,(H,24,25,26)/b8-6-,23-17-/t15-,32?/m0/s1
InChIKeyXUSXGOZMNUOMQL-ZWXIQSLPSA-N
XLogP0.31
TPSA120.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-[C-[(Z)-2-aminoethenyl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The IUPAC name of (5S)-5-[[2-[4-[C-[(Z)-2-aminoethenyl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 70170225) is (5S)-5-[[2-[4-[C-[(Z)-2-aminoethenyl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.
What is the SMILES notation for (5S)-5-[[2-[4-[C-[(Z)-2-aminoethenyl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The canonical SMILES for (5S)-5-[[2-[4-[C-[(Z)-2-aminoethenyl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is C=C/N=C(/C=C\N)N1CCN(c2nc3c(c(N[C@H]4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1.
What is the InChIKey of (5S)-5-[[2-[4-[C-[(Z)-2-aminoethenyl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The InChIKey is XUSXGOZMNUOMQL-ZWXIQSLPSA-N. The full InChI is InChI=1S/C21H30N8O2S/c1-3-23-17(6-8-22)28-9-11-29(12-10-28)21-25-16-7-13-32(31)19(16)20(26-21)24-15-4-5-18(30)27(2)14-15/h3,6,8,15H,1,4-5,7,9-14,22H2,2H3,(H,24,25,26)/b8-6-,23-17-/t15-,32?/m0/s1.
What are the key properties of (5S)-5-[[2-[4-[C-[(Z)-2-aminoethenyl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
(5S)-5-[[2-[4-[C-[(Z)-2-aminoethenyl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 458.59 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[2-[4-[C-[(Z)-2-aminoethenyl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 70170225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).