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

C24H31N5O4S — CID 90360842

IUPACmethyl 3-[1-[4-[amino(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1cccc(C2CCN(c3nc4c(c(N(N)C5CCOCC5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C24H31N5O4S/c1-32-23(30)18-4-2-3-17(15-18)16-5-10-28(11-6-16)24-26-20-9-14-34(31)21(20)22(27-24)29(25)19-7-12-33-13-8-19/h2-4,15-16,19H,5-14,25H2,1H3
InChIKeyLIGIJNPKODFRDQ-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.17
Rot. Bonds5

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

methyl 3-[1-[4-[amino(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate (PubChem CID 90360842) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is methyl 3-[1-[4-[amino(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-[amino(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate
PubChem CID90360842
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Namemethyl 3-[1-[4-[amino(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1cccc(C2CCN(c3nc4c(c(N(N)C5CCOCC5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C24H31N5O4S/c1-32-23(30)18-4-2-3-17(15-18)16-5-10-28(11-6-16)24-26-20-9-14-34(31)21(20)22(27-24)29(25)19-7-12-33-13-8-19/h2-4,15-16,19H,5-14,25H2,1H3
InChIKeyLIGIJNPKODFRDQ-UHFFFAOYSA-N
XLogP2.17
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-[amino(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 3-[1-[4-[amino(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate (CID 90360842) is methyl 3-[1-[4-[amino(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 3-[1-[4-[amino(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 3-[1-[4-[amino(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate is COC(=O)c1cccc(C2CCN(c3nc4c(c(N(N)C5CCOCC5)n3)S(=O)CC4)CC2)c1.
What is the InChIKey of methyl 3-[1-[4-[amino(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate?
The InChIKey is LIGIJNPKODFRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-32-23(30)18-4-2-3-17(15-18)16-5-10-28(11-6-16)24-26-20-9-14-34(31)21(20)22(27-24)29(25)19-7-12-33-13-8-19/h2-4,15-16,19H,5-14,25H2,1H3.
What are the key properties of methyl 3-[1-[4-[amino(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate?
methyl 3-[1-[4-[amino(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate has a molecular weight of 485.61 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-[amino(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate is sourced from PubChem (CID 90360842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).