2-[4-[[5-ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid

C19H17F2N3O2S — CID 15951076

IUPAC2-[4-[[5-ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(F)s2)nc1Nc1ccc(CC(=O)O)cc1F
InChIInChI=1S/C19H17F2N3O2S/c1-3-12-10(2)22-19(15-6-7-16(21)27-15)24-18(12)23-14-5-4-11(8-13(14)20)9-17(25)26/h4-8H,3,9H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyCXBHAEGCPVKQMW-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.72
Rot. Bonds6

About 2-[4-[[5-ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid

2-[4-[[5-ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid (PubChem CID 15951076) has the molecular formula C19H17F2N3O2S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-[4-[[5-ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid
PubChem CID15951076
Molecular FormulaC19H17F2N3O2S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2-[4-[[5-ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(F)s2)nc1Nc1ccc(CC(=O)O)cc1F
InChIInChI=1S/C19H17F2N3O2S/c1-3-12-10(2)22-19(15-6-7-16(21)27-15)24-18(12)23-14-5-4-11(8-13(14)20)9-17(25)26/h4-8H,3,9H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyCXBHAEGCPVKQMW-UHFFFAOYSA-N
XLogP4.72
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[[5-ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid (CID 15951076) is 2-[4-[[5-ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[[5-ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid is CCc1c(C)nc(-c2ccc(F)s2)nc1Nc1ccc(CC(=O)O)cc1F.
What is the InChIKey of 2-[4-[[5-ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid?
The InChIKey is CXBHAEGCPVKQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2S/c1-3-12-10(2)22-19(15-6-7-16(21)27-15)24-18(12)23-14-5-4-11(8-13(14)20)9-17(25)26/h4-8H,3,9H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-[4-[[5-ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid?
2-[4-[[5-ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid has a molecular weight of 389.43 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid is sourced from PubChem (CID 15951076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).