4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide

C31H25N5O2 — CID 91074425

IUPAC4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN)cc2)cc1N(c1ccncn1)c1cccc2c1oc1ccccc12
InChIInChI=1S/C31H25N5O2/c1-20-9-14-23(35-31(37)22-12-10-21(18-32)11-13-22)17-27(20)36(29-15-16-33-19-34-29)26-7-4-6-25-24-5-2-3-8-28(24)38-30(25)26/h2-17,19H,18,32H2,1H3,(H,35,37)
InChIKeyJGEFGESBJVEBIT-UHFFFAOYSA-N
MW499.57 g/mol
LogP6.87
Rot. Bonds6

About 4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide

4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide (PubChem CID 91074425) has the molecular formula C31H25N5O2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide
PubChem CID91074425
Molecular FormulaC31H25N5O2
Molecular Weight499.57 g/mol
Exact Mass499.20
IUPAC Name4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN)cc2)cc1N(c1ccncn1)c1cccc2c1oc1ccccc12
InChIInChI=1S/C31H25N5O2/c1-20-9-14-23(35-31(37)22-12-10-21(18-32)11-13-22)17-27(20)36(29-15-16-33-19-34-29)26-7-4-6-25-24-5-2-3-8-28(24)38-30(25)26/h2-17,19H,18,32H2,1H3,(H,35,37)
InChIKeyJGEFGESBJVEBIT-UHFFFAOYSA-N
XLogP6.87
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)-N-[4-[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]phenyl]pyridine-4-carboxamide
CID 91103245
5-(aminomethyl)-N-[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]pyridine-3-carboxamide
CID 66963332
tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate
CID 91608054
4-(2-aminoethyl)-N-[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]benzamide
CID 156902621
N-dibenzofuran-3-yl-4-(imidazol-1-ylmethyl)benzamide
CID 94867844
4-(aminomethyl)-N-[4-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]phenyl]benzamide
CID 67319437
N-dibenzofuran-3-yl-3,4-dimethylbenzamide
CID 3259661
N-(3,4-dimethylphenyl)dibenzofuran-2-carboxamide
CID 18876126
tert-butyl-[[4-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]methyl]carbamic acid
CID 69020380
4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide
CID 91073023
4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide
CID 91482940
4-(aminomethyl)-N-pyridin-4-ylbenzamide
CID 16771252

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide (CID 91074425) is 4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN)cc2)cc1N(c1ccncn1)c1cccc2c1oc1ccccc12.
What is the InChIKey of 4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide?
The InChIKey is JGEFGESBJVEBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O2/c1-20-9-14-23(35-31(37)22-12-10-21(18-32)11-13-22)17-27(20)36(29-15-16-33-19-34-29)26-7-4-6-25-24-5-2-3-8-28(24)38-30(25)26/h2-17,19H,18,32H2,1H3,(H,35,37).
What are the key properties of 4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide?
4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide has a molecular weight of 499.57 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide is sourced from PubChem (CID 91074425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).