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

C24H30N4O5S — CID 58080374

IUPACmethyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C24H30N4O5S/c1-31-23(29)16-2-4-18(5-3-16)33-19-6-11-28(12-7-19)24-26-20-10-15-34(30)21(20)22(27-24)25-17-8-13-32-14-9-17/h2-5,17,19H,6-15H2,1H3,(H,25,26,27)
InChIKeySIXVFSXEFJTQJN-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.57
Rot. Bonds6

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

methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoate (PubChem CID 58080374) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoate
PubChem CID58080374
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Namemethyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C24H30N4O5S/c1-31-23(29)16-2-4-18(5-3-16)33-19-6-11-28(12-7-19)24-26-20-10-15-34(30)21(20)22(27-24)25-17-8-13-32-14-9-17/h2-5,17,19H,6-15H2,1H3,(H,25,26,27)
InChIKeySIXVFSXEFJTQJN-UHFFFAOYSA-N
XLogP2.57
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoate (CID 58080374) is methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoate is COC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.
What is the InChIKey of methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoate?
The InChIKey is SIXVFSXEFJTQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-31-23(29)16-2-4-18(5-3-16)33-19-6-11-28(12-7-19)24-26-20-10-15-34(30)21(20)22(27-24)25-17-8-13-32-14-9-17/h2-5,17,19H,6-15H2,1H3,(H,25,26,27).
What are the key properties of methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoate?
methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoate has a molecular weight of 486.59 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoate is sourced from PubChem (CID 58080374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).