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

C25H32N4O6S2 — CID 151176569

IUPAC[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-propan-2-ylsulfonylbenzoate
SMILESCC(C)S(=O)(=O)c1cccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)c1
InChIInChI=1S/C25H32N4O6S2/c1-16(2)37(32,33)20-6-4-5-17(13-20)24(30)35-19-14-29(15-19)25-26-21-9-12-36(31)22(21)23(27-25)28(3)18-7-10-34-11-8-18/h4-6,13,16,18-19H,7-12,14-15H2,1-3H3
InChIKeyNDJURTGHHAQJPG-UHFFFAOYSA-N
MW548.69 g/mol
LogP1.98
Rot. Bonds7

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

[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-propan-2-ylsulfonylbenzoate (PubChem CID 151176569) has the molecular formula C25H32N4O6S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-propan-2-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-propan-2-ylsulfonylbenzoate
PubChem CID151176569
Molecular FormulaC25H32N4O6S2
Molecular Weight548.69 g/mol
Exact Mass548.18
IUPAC Name[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-propan-2-ylsulfonylbenzoate
SMILESCC(C)S(=O)(=O)c1cccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)c1
InChIInChI=1S/C25H32N4O6S2/c1-16(2)37(32,33)20-6-4-5-17(13-20)24(30)35-19-14-29(15-19)25-26-21-9-12-36(31)22(21)23(27-25)28(3)18-7-10-34-11-8-18/h4-6,13,16,18-19H,7-12,14-15H2,1-3H3
InChIKeyNDJURTGHHAQJPG-UHFFFAOYSA-N
XLogP1.98
TPSA119.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-propan-2-ylsulfonylbenzoate?
The IUPAC name of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-propan-2-ylsulfonylbenzoate (CID 151176569) is [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-propan-2-ylsulfonylbenzoate.
What is the SMILES notation for [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-propan-2-ylsulfonylbenzoate?
The canonical SMILES for [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-propan-2-ylsulfonylbenzoate is CC(C)S(=O)(=O)c1cccc(C(=O)OC2CN(c3nc4c(c(N(C)C5CCOCC5)n3)S(=O)CC4)C2)c1.
What is the InChIKey of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-propan-2-ylsulfonylbenzoate?
The InChIKey is NDJURTGHHAQJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6S2/c1-16(2)37(32,33)20-6-4-5-17(13-20)24(30)35-19-14-29(15-19)25-26-21-9-12-36(31)22(21)23(27-25)28(3)18-7-10-34-11-8-18/h4-6,13,16,18-19H,7-12,14-15H2,1-3H3.
What are the key properties of [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-propan-2-ylsulfonylbenzoate?
[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-propan-2-ylsulfonylbenzoate has a molecular weight of 548.69 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 3-propan-2-ylsulfonylbenzoate is sourced from PubChem (CID 151176569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).