4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid

C26H26ClN3O4S — CID 151654577

IUPAC4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid
SMILESCOc1ccc(Cl)c2c(CCNc3cc(-c4ccc(C(=O)O)c(OC(C)C)c4)ncn3)c(C)sc12
InChIInChI=1S/C26H26ClN3O4S/c1-14(2)34-22-11-16(5-6-18(22)26(31)32)20-12-23(30-13-29-20)28-10-9-17-15(3)35-25-21(33-4)8-7-19(27)24(17)25/h5-8,11-14H,9-10H2,1-4H3,(H,31,32)(H,28,29,30)
InChIKeyQVFKCYFNMFLTNB-UHFFFAOYSA-N
MW512.03 g/mol
LogP6.47
Rot. Bonds9

About 4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid

4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid (PubChem CID 151654577) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is 4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid
PubChem CID151654577
Molecular FormulaC26H26ClN3O4S
Molecular Weight512.03 g/mol
Exact Mass511.13
IUPAC Name4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid
SMILESCOc1ccc(Cl)c2c(CCNc3cc(-c4ccc(C(=O)O)c(OC(C)C)c4)ncn3)c(C)sc12
InChIInChI=1S/C26H26ClN3O4S/c1-14(2)34-22-11-16(5-6-18(22)26(31)32)20-12-23(30-13-29-20)28-10-9-17-15(3)35-25-21(33-4)8-7-19(27)24(17)25/h5-8,11-14H,9-10H2,1-4H3,(H,31,32)(H,28,29,30)
InChIKeyQVFKCYFNMFLTNB-UHFFFAOYSA-N
XLogP6.47
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-[2-(2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-ylsulfanylbenzoic acid
CID 150543276
4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 156758457
2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135381203
4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
CID 150741481
4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381418
2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135380377
4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381487
4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 156758486
4-[6-[2-(2-methoxy-4-methylsulfanylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135380741
2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 156759103
4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
CID 156758526
2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 152510377

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid?
The IUPAC name of 4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid (CID 151654577) is 4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid is COc1ccc(Cl)c2c(CCNc3cc(-c4ccc(C(=O)O)c(OC(C)C)c4)ncn3)c(C)sc12.
What is the InChIKey of 4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid?
The InChIKey is QVFKCYFNMFLTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c1-14(2)34-22-11-16(5-6-18(22)26(31)32)20-12-23(30-13-29-20)28-10-9-17-15(3)35-25-21(33-4)8-7-19(27)24(17)25/h5-8,11-14H,9-10H2,1-4H3,(H,31,32)(H,28,29,30).
What are the key properties of 4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid?
4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid has a molecular weight of 512.03 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 151654577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).