1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid

C27H26FN3O2S — CID 156562485

IUPAC1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid
SMILESCCCc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C1(C(=O)O)CC1
InChIInChI=1S/C27H26FN3O2S/c1-2-3-18-14-19(4-5-21(18)27(8-9-27)26(32)33)23-15-24(31-16-30-23)29-10-6-17-12-20-7-11-34-25(20)22(28)13-17/h4-5,7,11-16H,2-3,6,8-10H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyOIGHDHLWMFIWEO-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.22
Rot. Bonds9

About 1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid

1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 156562485) has the molecular formula C27H26FN3O2S and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid
PubChem CID156562485
Molecular FormulaC27H26FN3O2S
Molecular Weight475.59 g/mol
Exact Mass475.17
IUPAC Name1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid
SMILESCCCc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C1(C(=O)O)CC1
InChIInChI=1S/C27H26FN3O2S/c1-2-3-18-14-19(4-5-21(18)27(8-9-27)26(32)33)23-15-24(31-16-30-23)29-10-6-17-12-20-7-11-34-25(20)22(28)13-17/h4-5,7,11-16H,2-3,6,8-10H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyOIGHDHLWMFIWEO-UHFFFAOYSA-N
XLogP6.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
CID 135382049
2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
CID 156562528
1-[2-fluoro-4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 156759924
2-[4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
CID 135382045
2-[4-[6-[2-(6-methyl-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid
CID 150261624
2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
CID 151717374
4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
CID 156758526
4-[6-[2-(6-cyano-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135380866
3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 82484902
2-[2-[(6-propylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374330
2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135380839
N-[3-[[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]amino]propyl]acetamide
CID 160567030

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid (CID 156562485) is 1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid is CCCc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C1(C(=O)O)CC1.
What is the InChIKey of 1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OIGHDHLWMFIWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2S/c1-2-3-18-14-19(4-5-21(18)27(8-9-27)26(32)33)23-15-24(31-16-30-23)29-10-6-17-12-20-7-11-34-25(20)22(28)13-17/h4-5,7,11-16H,2-3,6,8-10H2,1H3,(H,32,33)(H,29,30,31).
What are the key properties of 1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid?
1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 475.59 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156562485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).