2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate

C41H34ClF2N5O4 — CID 158114962

About 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate

2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate (PubChem CID 158114962) has the molecular formula C41H34ClF2N5O4 and a molecular weight of 734.20 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate.

Molecular Properties

• Compound Name: 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate
• PubChem CID: 158114962
• Molecular Formula: C41H34ClF2N5O4
• Molecular Weight: 734.20 g/mol
• Exact Mass: 733.23
• IUPAC Name: 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate
• SMILES: CCOC(=O)c1cc(C)ccc1Nc1ccc(-c2c(F)cccc2F)nc1.O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2Cl)nc1
• InChI: InChI=1S/C21H18F2N2O2.C20H16ClN3O2/c1-3-27-21(26)15-11-13(2)7-9-18(15)25-14-8-10-19(24-12-14)20-16(22)5-4-6-17(20)23;21-17-4-2-1-3-15(17)19-22-10-14(11-23-19)24-18-8-7-13(12-5-6-12)9-16(18)20(25)26/h4-12,25H,3H2,1-2H3;1-4,7-12,24H,5-6H2,(H,25,26)
• InChIKey: FQWRWLPCRURDPI-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 126.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.20
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate?

The IUPAC name of 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate (CID 158114962) is 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate.

What is the SMILES notation for 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate?

The canonical SMILES for 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate is CCOC(=O)c1cc(C)ccc1Nc1ccc(-c2c(F)cccc2F)nc1.O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2Cl)nc1.

What is the InChIKey of 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate?

The InChIKey is FQWRWLPCRURDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2.C20H16ClN3O2/c1-3-27-21(26)15-11-13(2)7-9-18(15)25-14-8-10-19(24-12-14)20-16(22)5-4-6-17(20)23;21-17-4-2-1-3-15(17)19-22-10-14(11-23-19)24-18-8-7-13(12-5-6-12)9-16(18)20(25)26/h4-12,25H,3H2,1-2H3;1-4,7-12,24H,5-6H2,(H,25,26).

What are the key properties of 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate?

2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate has a molecular weight of 734.20 g/mol, XLogP of 10.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoic acid;ethyl 2-[[6-(2,6-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate is sourced from PubChem (CID 158114962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).