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

C22H25FN4O4S — CID 151679801

IUPAC[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 2-fluorobenzoate
SMILESCN(c1nc(N2CC(OC(=O)c3ccccc3F)C2)nc2c1S(=O)CC2)C1CCOCC1
InChIInChI=1S/C22H25FN4O4S/c1-26(14-6-9-30-10-7-14)20-19-18(8-11-32(19)29)24-22(25-20)27-12-15(13-27)31-21(28)16-4-2-3-5-17(16)23/h2-5,14-15H,6-13H2,1H3
InChIKeyRAGZRIIWTZOCET-UHFFFAOYSA-N
MW460.53 g/mol
LogP1.94
Rot. Bonds5

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

[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 2-fluorobenzoate (PubChem CID 151679801) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 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] 2-fluorobenzoate.

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] 2-fluorobenzoate
PubChem CID151679801
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC Name[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 2-fluorobenzoate
SMILESCN(c1nc(N2CC(OC(=O)c3ccccc3F)C2)nc2c1S(=O)CC2)C1CCOCC1
InChIInChI=1S/C22H25FN4O4S/c1-26(14-6-9-30-10-7-14)20-19-18(8-11-32(19)29)24-22(25-20)27-12-15(13-27)31-21(28)16-4-2-3-5-17(16)23/h2-5,14-15H,6-13H2,1H3
InChIKeyRAGZRIIWTZOCET-UHFFFAOYSA-N
XLogP1.94
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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] 2-fluorobenzoate?
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] 2-fluorobenzoate (CID 151679801) is [1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 2-fluorobenzoate.
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] 2-fluorobenzoate?
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] 2-fluorobenzoate is CN(c1nc(N2CC(OC(=O)c3ccccc3F)C2)nc2c1S(=O)CC2)C1CCOCC1.
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] 2-fluorobenzoate?
The InChIKey is RAGZRIIWTZOCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-26(14-6-9-30-10-7-14)20-19-18(8-11-32(19)29)24-22(25-20)27-12-15(13-27)31-21(28)16-4-2-3-5-17(16)23/h2-5,14-15H,6-13H2,1H3.
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] 2-fluorobenzoate?
[1-[4-[methyl(oxan-4-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl] 2-fluorobenzoate has a molecular weight of 460.53 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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] 2-fluorobenzoate is sourced from PubChem (CID 151679801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).