4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid

C24H26ClN3O4S — CID 23289453

IUPAC4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1sc2nc(C3CCC(C(=O)O)CC3)nc(NCCc3ccc4c(c3)OCCO4)c2c1Cl
InChIInChI=1S/C24H26ClN3O4S/c1-13-20(25)19-22(26-9-8-14-2-7-17-18(12-14)32-11-10-31-17)27-21(28-23(19)33-13)15-3-5-16(6-4-15)24(29)30/h2,7,12,15-16H,3-6,8-11H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyOMLNORKSCVSBNH-UHFFFAOYSA-N
MW488.01 g/mol
LogP5.44
Rot. Bonds6

About 4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid

4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 23289453) has the molecular formula C24H26ClN3O4S and a molecular weight of 488.01 g/mol. Its IUPAC name is 4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
PubChem CID23289453
Molecular FormulaC24H26ClN3O4S
Molecular Weight488.01 g/mol
Exact Mass487.13
IUPAC Name4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1sc2nc(C3CCC(C(=O)O)CC3)nc(NCCc3ccc4c(c3)OCCO4)c2c1Cl
InChIInChI=1S/C24H26ClN3O4S/c1-13-20(25)19-22(26-9-8-14-2-7-17-18(12-14)32-11-10-31-17)27-21(28-23(19)33-13)15-3-5-16(6-4-15)24(29)30/h2,7,12,15-16H,3-6,8-11H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyOMLNORKSCVSBNH-UHFFFAOYSA-N
XLogP5.44
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.01
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289697
4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289670
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289612
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460235
1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289811
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18686938
2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 30766638
4-[6-nitro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289522
3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine
CID 81037315
1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906864
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 18460238
N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine
CID 133432124

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid (CID 23289453) is 4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid is Cc1sc2nc(C3CCC(C(=O)O)CC3)nc(NCCc3ccc4c(c3)OCCO4)c2c1Cl.
What is the InChIKey of 4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is OMLNORKSCVSBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4S/c1-13-20(25)19-22(26-9-8-14-2-7-17-18(12-14)32-11-10-31-17)27-21(28-23(19)33-13)15-3-5-16(6-4-15)24(29)30/h2,7,12,15-16H,3-6,8-11H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?
4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 488.01 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-methylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23289453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).