N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-fluorobenzamide

C26H19FN4O3 — CID 5329810

IUPACN-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-fluorobenzamide
SMILESCOc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)c3cccc(F)c3)cc2)cc1
InChIInChI=1S/C26H19FN4O3/c1-33-20-11-7-16(8-12-20)23-21(22-24(28)29-14-30-26(22)34-23)15-5-9-19(10-6-15)31-25(32)17-3-2-4-18(27)13-17/h2-14H,1H3,(H,31,32)(H2,28,29,30)
InChIKeyXWEHFJLTMSGVIE-UHFFFAOYSA-N
MW454.46 g/mol
LogP5.54
Rot. Bonds5

About N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-fluorobenzamide

N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-fluorobenzamide (PubChem CID 5329810) has the molecular formula C26H19FN4O3 and a molecular weight of 454.46 g/mol. Its IUPAC name is N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-fluorobenzamide
PubChem CID5329810
Molecular FormulaC26H19FN4O3
Molecular Weight454.46 g/mol
Exact Mass454.14
IUPAC NameN-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-fluorobenzamide
SMILESCOc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)c3cccc(F)c3)cc2)cc1
InChIInChI=1S/C26H19FN4O3/c1-33-20-11-7-16(8-12-20)23-21(22-24(28)29-14-30-26(22)34-23)15-5-9-19(10-6-15)31-25(32)17-3-2-4-18(27)13-17/h2-14H,1H3,(H,31,32)(H2,28,29,30)
InChIKeyXWEHFJLTMSGVIE-UHFFFAOYSA-N
XLogP5.54
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-fluorobenzamide (CID 5329810) is N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-fluorobenzamide is COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)c3cccc(F)c3)cc2)cc1.
What is the InChIKey of N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-fluorobenzamide?
The InChIKey is XWEHFJLTMSGVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O3/c1-33-20-11-7-16(8-12-20)23-21(22-24(28)29-14-30-26(22)34-23)15-5-9-19(10-6-15)31-25(32)17-3-2-4-18(27)13-17/h2-14H,1H3,(H,31,32)(H2,28,29,30).
What are the key properties of N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-fluorobenzamide?
N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-fluorobenzamide has a molecular weight of 454.46 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 5329810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).