4-(aminomethyl)-N-[4-(4-phenyl-N-pyrazolo[1,5-c]pyrimidin-7-ylanilino)phenyl]benzamide

C32H26N6O — CID 91291755

IUPAC4-(aminomethyl)-N-[4-(4-phenyl-N-pyrazolo[1,5-c]pyrimidin-7-ylanilino)phenyl]benzamide
SMILESNCc1ccc(C(=O)Nc2ccc(N(c3ccc(-c4ccccc4)cc3)c3nccc4ccnn34)cc2)cc1
InChIInChI=1S/C32H26N6O/c33-22-23-6-8-26(9-7-23)31(39)36-27-12-16-29(17-13-27)37(32-34-20-18-30-19-21-35-38(30)32)28-14-10-25(11-15-28)24-4-2-1-3-5-24/h1-21H,22,33H2,(H,36,39)
InChIKeyJAYJJYDLUNAWJG-UHFFFAOYSA-N
MW510.60 g/mol
LogP6.58
Rot. Bonds7

About 4-(aminomethyl)-N-[4-(4-phenyl-N-pyrazolo[1,5-c]pyrimidin-7-ylanilino)phenyl]benzamide

4-(aminomethyl)-N-[4-(4-phenyl-N-pyrazolo[1,5-c]pyrimidin-7-ylanilino)phenyl]benzamide (PubChem CID 91291755) has the molecular formula C32H26N6O and a molecular weight of 510.60 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-(4-phenyl-N-pyrazolo[1,5-c]pyrimidin-7-ylanilino)phenyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-(4-phenyl-N-pyrazolo[1,5-c]pyrimidin-7-ylanilino)phenyl]benzamide
PubChem CID91291755
Molecular FormulaC32H26N6O
Molecular Weight510.60 g/mol
Exact Mass510.22
IUPAC Name4-(aminomethyl)-N-[4-(4-phenyl-N-pyrazolo[1,5-c]pyrimidin-7-ylanilino)phenyl]benzamide
SMILESNCc1ccc(C(=O)Nc2ccc(N(c3ccc(-c4ccccc4)cc3)c3nccc4ccnn34)cc2)cc1
InChIInChI=1S/C32H26N6O/c33-22-23-6-8-26(9-7-23)31(39)36-27-12-16-29(17-13-27)37(32-34-20-18-30-19-21-35-38(30)32)28-14-10-25(11-15-28)24-4-2-1-3-5-24/h1-21H,22,33H2,(H,36,39)
InChIKeyJAYJJYDLUNAWJG-UHFFFAOYSA-N
XLogP6.58
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(aminomethyl)phenyl]-N-phenylbenzamide
CID 91665672
2-(aminomethyl)-N-[4-[dibenzofuran-4-yl(pyrazolo[1,5-c]pyrimidin-7-yl)amino]phenyl]pyridine-4-carboxamide
CID 91103245
N-[4-(N-phenylanilino)phenyl]-4-[4-[[4-(N-phenylanilino)phenyl]carbamoyl]phenyl]benzamide
CID 122397801
4-(aminomethyl)-N-pyridin-4-ylbenzamide
CID 16771252
N-[4-(4-phenylphenyl)phenyl]benzamide
CID 59742294
4-(aminomethyl)-N-(4-aminophenyl)benzamide
CID 90103909
(2S)-2-amino-3-[4-[(4-phenylbenzoyl)amino]phenyl]propanoic acid
CID 58987459
4-phenyl-N-pyridin-4-ylbenzamide;hydrochloride
CID 163329221
N-[4-(aminomethyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 62920449
4-(3-chloro-2-pyridinyl)-N-(4-phenylphenyl)benzamide
CID 11234504
N-(4-anilinophenyl)-4-phenylbenzamide
CID 3363408
4-(aminomethyl)-N-[4-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]phenyl]benzamide
CID 67319437

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-(4-phenyl-N-pyrazolo[1,5-c]pyrimidin-7-ylanilino)phenyl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[4-(4-phenyl-N-pyrazolo[1,5-c]pyrimidin-7-ylanilino)phenyl]benzamide (CID 91291755) is 4-(aminomethyl)-N-[4-(4-phenyl-N-pyrazolo[1,5-c]pyrimidin-7-ylanilino)phenyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[4-(4-phenyl-N-pyrazolo[1,5-c]pyrimidin-7-ylanilino)phenyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[4-(4-phenyl-N-pyrazolo[1,5-c]pyrimidin-7-ylanilino)phenyl]benzamide is NCc1ccc(C(=O)Nc2ccc(N(c3ccc(-c4ccccc4)cc3)c3nccc4ccnn34)cc2)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[4-(4-phenyl-N-pyrazolo[1,5-c]pyrimidin-7-ylanilino)phenyl]benzamide?
The InChIKey is JAYJJYDLUNAWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O/c33-22-23-6-8-26(9-7-23)31(39)36-27-12-16-29(17-13-27)37(32-34-20-18-30-19-21-35-38(30)32)28-14-10-25(11-15-28)24-4-2-1-3-5-24/h1-21H,22,33H2,(H,36,39).
What are the key properties of 4-(aminomethyl)-N-[4-(4-phenyl-N-pyrazolo[1,5-c]pyrimidin-7-ylanilino)phenyl]benzamide?
4-(aminomethyl)-N-[4-(4-phenyl-N-pyrazolo[1,5-c]pyrimidin-7-ylanilino)phenyl]benzamide has a molecular weight of 510.60 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[4-(4-phenyl-N-pyrazolo[1,5-c]pyrimidin-7-ylanilino)phenyl]benzamide is sourced from PubChem (CID 91291755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).