2-acetamido-N-[6-(4-acetamidophenyl)-4-methoxyquinazolin-2-yl]-N-[6-(4-acetamidophenyl)-4-(trifluoromethoxy)quinazolin-2-yl]acetamide

C38H31F3N8O6 — CID 91504064

IUPAC2-acetamido-N-[6-(4-acetamidophenyl)-4-methoxyquinazolin-2-yl]-N-[6-(4-acetamidophenyl)-4-(trifluoromethoxy)quinazolin-2-yl]acetamide
SMILESCOc1nc(N(C(=O)CNC(C)=O)c2nc(OC(F)(F)F)c3cc(-c4ccc(NC(C)=O)cc4)ccc3n2)nc2ccc(-c3ccc(NC(C)=O)cc3)cc12
InChIInChI=1S/C38H31F3N8O6/c1-20(50)42-19-33(53)49(36-45-31-15-9-25(17-29(31)34(47-36)54-4)23-5-11-27(12-6-23)43-21(2)51)37-46-32-16-10-26(18-30(32)35(48-37)55-38(39,40)41)24-7-13-28(14-8-24)44-22(3)52/h5-18H,19H2,1-4H3,(H,42,50)(H,43,51)(H,44,52)
InChIKeyCNTDPIFOHHXARY-UHFFFAOYSA-N
MW752.71 g/mol
LogP6.53
Rot. Bonds10

About 2-acetamido-N-[6-(4-acetamidophenyl)-4-methoxyquinazolin-2-yl]-N-[6-(4-acetamidophenyl)-4-(trifluoromethoxy)quinazolin-2-yl]acetamide

2-acetamido-N-[6-(4-acetamidophenyl)-4-methoxyquinazolin-2-yl]-N-[6-(4-acetamidophenyl)-4-(trifluoromethoxy)quinazolin-2-yl]acetamide (PubChem CID 91504064) has the molecular formula C38H31F3N8O6 and a molecular weight of 752.71 g/mol. Its IUPAC name is 2-acetamido-N-[6-(4-acetamidophenyl)-4-methoxyquinazolin-2-yl]-N-[6-(4-acetamidophenyl)-4-(trifluoromethoxy)quinazolin-2-yl]acetamide.

Molecular Properties

Compound Name2-acetamido-N-[6-(4-acetamidophenyl)-4-methoxyquinazolin-2-yl]-N-[6-(4-acetamidophenyl)-4-(trifluoromethoxy)quinazolin-2-yl]acetamide
PubChem CID91504064
Molecular FormulaC38H31F3N8O6
Molecular Weight752.71 g/mol
Exact Mass752.23
IUPAC Name2-acetamido-N-[6-(4-acetamidophenyl)-4-methoxyquinazolin-2-yl]-N-[6-(4-acetamidophenyl)-4-(trifluoromethoxy)quinazolin-2-yl]acetamide
SMILESCOc1nc(N(C(=O)CNC(C)=O)c2nc(OC(F)(F)F)c3cc(-c4ccc(NC(C)=O)cc4)ccc3n2)nc2ccc(-c3ccc(NC(C)=O)cc3)cc12
InChIInChI=1S/C38H31F3N8O6/c1-20(50)42-19-33(53)49(36-45-31-15-9-25(17-29(31)34(47-36)54-4)23-5-11-27(12-6-23)43-21(2)51)37-46-32-16-10-26(18-30(32)35(48-37)55-38(39,40)41)24-7-13-28(14-8-24)44-22(3)52/h5-18H,19H2,1-4H3,(H,42,50)(H,43,51)(H,44,52)
InChIKeyCNTDPIFOHHXARY-UHFFFAOYSA-N
XLogP6.53
TPSA177.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.71
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

9-(2,4-dimethoxypyrimidin-5-yl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780384
N-[2-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]ethyl]acetamide
CID 3233072
N-[2-[[6-(3-methoxyphenyl)quinazolin-4-yl]amino]ethyl]acetamide
CID 3233865
5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
CID 155538256
2-methoxy-5-[4-[[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
CID 155560222
4-[4-[4-(4-Fluorophenoxy)phenyl]quinazolin-2-yl]piperazin-2-one
CID 56959625
US12053473, Example I-308
CID 155541461
US12053473, Example I-275
CID 155546466
N-[4-[[6-(3-methoxyphenyl)-2-(propan-2-ylamino)quinazolin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide
CID 137636118
4-[[4-(4-Acetylpiperazin-1-yl)-6-quinazolin-4-yloxy-1,3,5-triazin-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 76333405
N-benzyl-4-(4-methoxyphenyl)-7-phenyl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2-carboxamide
CID 145967720
N-cyclohexyl-4-(4-methoxyphenyl)-7-phenyl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2-carboxamide
CID 145970251

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[6-(4-acetamidophenyl)-4-methoxyquinazolin-2-yl]-N-[6-(4-acetamidophenyl)-4-(trifluoromethoxy)quinazolin-2-yl]acetamide?
The IUPAC name of 2-acetamido-N-[6-(4-acetamidophenyl)-4-methoxyquinazolin-2-yl]-N-[6-(4-acetamidophenyl)-4-(trifluoromethoxy)quinazolin-2-yl]acetamide (CID 91504064) is 2-acetamido-N-[6-(4-acetamidophenyl)-4-methoxyquinazolin-2-yl]-N-[6-(4-acetamidophenyl)-4-(trifluoromethoxy)quinazolin-2-yl]acetamide.
What is the SMILES notation for 2-acetamido-N-[6-(4-acetamidophenyl)-4-methoxyquinazolin-2-yl]-N-[6-(4-acetamidophenyl)-4-(trifluoromethoxy)quinazolin-2-yl]acetamide?
The canonical SMILES for 2-acetamido-N-[6-(4-acetamidophenyl)-4-methoxyquinazolin-2-yl]-N-[6-(4-acetamidophenyl)-4-(trifluoromethoxy)quinazolin-2-yl]acetamide is COc1nc(N(C(=O)CNC(C)=O)c2nc(OC(F)(F)F)c3cc(-c4ccc(NC(C)=O)cc4)ccc3n2)nc2ccc(-c3ccc(NC(C)=O)cc3)cc12.
What is the InChIKey of 2-acetamido-N-[6-(4-acetamidophenyl)-4-methoxyquinazolin-2-yl]-N-[6-(4-acetamidophenyl)-4-(trifluoromethoxy)quinazolin-2-yl]acetamide?
The InChIKey is CNTDPIFOHHXARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F3N8O6/c1-20(50)42-19-33(53)49(36-45-31-15-9-25(17-29(31)34(47-36)54-4)23-5-11-27(12-6-23)43-21(2)51)37-46-32-16-10-26(18-30(32)35(48-37)55-38(39,40)41)24-7-13-28(14-8-24)44-22(3)52/h5-18H,19H2,1-4H3,(H,42,50)(H,43,51)(H,44,52).
What are the key properties of 2-acetamido-N-[6-(4-acetamidophenyl)-4-methoxyquinazolin-2-yl]-N-[6-(4-acetamidophenyl)-4-(trifluoromethoxy)quinazolin-2-yl]acetamide?
2-acetamido-N-[6-(4-acetamidophenyl)-4-methoxyquinazolin-2-yl]-N-[6-(4-acetamidophenyl)-4-(trifluoromethoxy)quinazolin-2-yl]acetamide has a molecular weight of 752.71 g/mol, XLogP of 6.53, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[6-(4-acetamidophenyl)-4-methoxyquinazolin-2-yl]-N-[6-(4-acetamidophenyl)-4-(trifluoromethoxy)quinazolin-2-yl]acetamide is sourced from PubChem (CID 91504064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).