3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide

C33H27N5O2 — CID 141186023

IUPAC3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)NCC4C5=CC4=C(c4ccccc4)C=C5)c3)n2)cc1
InChIInChI=1S/C33H27N5O2/c1-21(39)36-26-13-10-23(11-14-26)31-16-17-34-33(38-31)37-27-9-5-8-25(18-27)32(40)35-20-30-24-12-15-28(29(30)19-24)22-6-3-2-4-7-22/h2-19,30H,20H2,1H3,(H,35,40)(H,36,39)(H,34,37,38)
InChIKeyQNXHCHNTUKXKBO-UHFFFAOYSA-N
MW525.61 g/mol
LogP6.16
Rot. Bonds8

About 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide

3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide (PubChem CID 141186023) has the molecular formula C33H27N5O2 and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide.

Molecular Properties

Compound Name3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide
PubChem CID141186023
Molecular FormulaC33H27N5O2
Molecular Weight525.61 g/mol
Exact Mass525.22
IUPAC Name3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)NCC4C5=CC4=C(c4ccccc4)C=C5)c3)n2)cc1
InChIInChI=1S/C33H27N5O2/c1-21(39)36-26-13-10-23(11-14-26)31-16-17-34-33(38-31)37-27-9-5-8-25(18-27)32(40)35-20-30-24-12-15-28(29(30)19-24)22-6-3-2-4-7-22/h2-19,30H,20H2,1H3,(H,35,40)(H,36,39)(H,34,37,38)
InChIKeyQNXHCHNTUKXKBO-UHFFFAOYSA-N
XLogP6.16
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide
CID 69192460
N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24877098
N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24878247
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide
CID 24877441
3-(2-anilinopyrimidin-4-yl)-N-[(2,3-dichlorophenyl)methyl]benzamide
CID 10072388
4-(2-anilinopyrimidin-4-yl)-N-phenylbenzamide
CID 10090314
N-[1-[2-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]ethyl]benzamide
CID 140543628
N-[(3-acetamidophenyl)methyl]-3-(pyrimidin-2-ylamino)benzamide
CID 39575052
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide
CID 69102663
N-(3-methylphenyl)-4-phenylpyrimidin-2-amine
CID 20772097
3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
N-(4-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797118

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide?
The IUPAC name of 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide (CID 141186023) is 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide.
What is the SMILES notation for 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide?
The canonical SMILES for 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide is CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)NCC4C5=CC4=C(c4ccccc4)C=C5)c3)n2)cc1.
What is the InChIKey of 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide?
The InChIKey is QNXHCHNTUKXKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O2/c1-21(39)36-26-13-10-23(11-14-26)31-16-17-34-33(38-31)37-27-9-5-8-25(18-27)32(40)35-20-30-24-12-15-28(29(30)19-24)22-6-3-2-4-7-22/h2-19,30H,20H2,1H3,(H,35,40)(H,36,39)(H,34,37,38).
What are the key properties of 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide?
3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide has a molecular weight of 525.61 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide is sourced from PubChem (CID 141186023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).