4-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide

C30H22FN5O2 — CID 66962960

IUPAC4-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide
SMILESNCc1ccc(C(=O)Nc2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)c(F)c1
InChIInChI=1S/C30H22FN5O2/c31-25-14-18(16-32)8-13-23(25)30(37)36-20-11-9-19(10-12-20)35-28-15-26(33-17-34-28)24-6-3-5-22-21-4-1-2-7-27(21)38-29(22)24/h1-15,17H,16,32H2,(H,36,37)(H,33,34,35)
InChIKeyKVNUCFGBWGEPSL-UHFFFAOYSA-N
MW503.54 g/mol
LogP6.64
Rot. Bonds6

About 4-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide

4-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide (PubChem CID 66962960) has the molecular formula C30H22FN5O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide
PubChem CID66962960
Molecular FormulaC30H22FN5O2
Molecular Weight503.54 g/mol
Exact Mass503.18
IUPAC Name4-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide
SMILESNCc1ccc(C(=O)Nc2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)c(F)c1
InChIInChI=1S/C30H22FN5O2/c31-25-14-18(16-32)8-13-23(25)30(37)36-20-11-9-19(10-12-20)35-28-15-26(33-17-34-28)24-6-3-5-22-21-4-1-2-7-27(21)38-29(22)24/h1-15,17H,16,32H2,(H,36,37)(H,33,34,35)
InChIKeyKVNUCFGBWGEPSL-UHFFFAOYSA-N
XLogP6.64
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide?
The IUPAC name of 4-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide (CID 66962960) is 4-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide?
The canonical SMILES for 4-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide is NCc1ccc(C(=O)Nc2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)c(F)c1.
What is the InChIKey of 4-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide?
The InChIKey is KVNUCFGBWGEPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN5O2/c31-25-14-18(16-32)8-13-23(25)30(37)36-20-11-9-19(10-12-20)35-28-15-26(33-17-34-28)24-6-3-5-22-21-4-1-2-7-27(21)38-29(22)24/h1-15,17H,16,32H2,(H,36,37)(H,33,34,35).
What are the key properties of 4-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide?
4-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide has a molecular weight of 503.54 g/mol, XLogP of 6.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 66962960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).