2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine

C25H20F2N4O4 — CID 167577462

IUPAC2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine
SMILESCc1ccc(-c2nc(N)nc3c(Cc4ccc(F)cc4)noc23)o1.O=C(O)Cc1ccc(F)cc1
InChIInChI=1S/C17H13FN4O2.C8H7FO2/c1-9-2-7-13(23-9)15-16-14(20-17(19)21-15)12(22-24-16)8-10-3-5-11(18)6-4-10;9-7-3-1-6(2-4-7)5-8(10)11/h2-7H,8H2,1H3,(H2,19,20,21);1-4H,5H2,(H,10,11)
InChIKeyGSPWVFNJQKECKZ-UHFFFAOYSA-N
MW478.46 g/mol
LogP4.95
Rot. Bonds5

About 2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine

2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine (PubChem CID 167577462) has the molecular formula C25H20F2N4O4 and a molecular weight of 478.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine
PubChem CID167577462
Molecular FormulaC25H20F2N4O4
Molecular Weight478.46 g/mol
Exact Mass478.15
IUPAC Name2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine
SMILESCc1ccc(-c2nc(N)nc3c(Cc4ccc(F)cc4)noc23)o1.O=C(O)Cc1ccc(F)cc1
InChIInChI=1S/C17H13FN4O2.C8H7FO2/c1-9-2-7-13(23-9)15-16-14(20-17(19)21-15)12(22-24-16)8-10-3-5-11(18)6-4-10;9-7-3-1-6(2-4-7)5-8(10)11/h2-7H,8H2,1H3,(H2,19,20,21);1-4H,5H2,(H,10,11)
InChIKeyGSPWVFNJQKECKZ-UHFFFAOYSA-N
XLogP4.95
TPSA128.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid
CID 167899340
4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid
CID 175450163
2-[(4-fluorophenyl)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid
CID 82291025
2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]acetic acid
CID 83970111
2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)methyl]phenyl]acetic acid
CID 83969992
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate
CID 17420405
2-amino-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
CID 53430507
2-(4-fluorophenyl)-N-[(1R)-1-(5-methylfuran-2-yl)ethyl]acetamide
CID 51922977
4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid
CID 116885461
2-[2-[[2-(4-fluorophenyl)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 93206259
methyl 5-amino-6-[(4-fluorophenyl)methyl]-3-methylpyrazine-2-carboxylate
CID 156875136
5-benzyl-4,6-bis(4-fluorophenyl)pyrimidin-2-amine
CID 139449779

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine (CID 167577462) is 2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine is Cc1ccc(-c2nc(N)nc3c(Cc4ccc(F)cc4)noc23)o1.O=C(O)Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is GSPWVFNJQKECKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2.C8H7FO2/c1-9-2-7-13(23-9)15-16-14(20-17(19)21-15)12(22-24-16)8-10-3-5-11(18)6-4-10;9-7-3-1-6(2-4-7)5-8(10)11/h2-7H,8H2,1H3,(H2,19,20,21);1-4H,5H2,(H,10,11).
What are the key properties of 2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine?
2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 478.46 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 167577462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).