2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid

C24H28N4O3S — CID 176713653

IUPAC2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid
SMILESCc1sc2c(=O)n(C)c(N3CCC4(CC3)CC4)nc2c1C(C)Nc1ccccc1C(=O)O
InChIInChI=1S/C24H28N4O3S/c1-14(25-17-7-5-4-6-16(17)22(30)31)18-15(2)32-20-19(18)26-23(27(3)21(20)29)28-12-10-24(8-9-24)11-13-28/h4-7,14,25H,8-13H2,1-3H3,(H,30,31)
InChIKeyHKPPYEVAJLTOPA-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.56
Rot. Bonds5

About 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid

2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid (PubChem CID 176713653) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid
PubChem CID176713653
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid
SMILESCc1sc2c(=O)n(C)c(N3CCC4(CC3)CC4)nc2c1C(C)Nc1ccccc1C(=O)O
InChIInChI=1S/C24H28N4O3S/c1-14(25-17-7-5-4-6-16(17)22(30)31)18-15(2)32-20-19(18)26-23(27(3)21(20)29)28-12-10-24(8-9-24)11-13-28/h4-7,14,25H,8-13H2,1-3H3,(H,30,31)
InChIKeyHKPPYEVAJLTOPA-UHFFFAOYSA-N
XLogP4.56
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid (CID 176713653) is 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid is Cc1sc2c(=O)n(C)c(N3CCC4(CC3)CC4)nc2c1C(C)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid?
The InChIKey is HKPPYEVAJLTOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-14(25-17-7-5-4-6-16(17)22(30)31)18-15(2)32-20-19(18)26-23(27(3)21(20)29)28-12-10-24(8-9-24)11-13-28/h4-7,14,25H,8-13H2,1-3H3,(H,30,31).
What are the key properties of 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid?
2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid has a molecular weight of 452.58 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-3,6-dimethyl-4-oxothieno[3,2-d]pyrimidin-7-yl]ethylamino]benzoic acid is sourced from PubChem (CID 176713653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).