3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide
C84H81F6N15O12 — CID 159405262
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc2ncnc(N(C)C(=O)Nc3cc(C(=O)Nc4ccc(C(C)C)c(C)c4)ccc3C)c2cc1OC.COc1cc2ncnc(N(C)C(=O)Nc3cc(C(=O)Nc4ccc(C(F)(F)F)cc4)ccc3C)c2cc1OC.COc1cc2ncnc(N(C)C(=O)Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)c2cc1OC
InChIInChI=1S/C30H33N5O4.2C27H24F3N5O4/c1-17(2)22-11-10-21(12-19(22)4)33-29(36)20-9-8-18(3)24(13-20)34-30(37)35(5)28-23-14-26(38-6)27(39-7)15-25(23)31-16-32-28;1-15-5-6-16(25(36)33-18-9-7-17(8-10-18)27(28,29)30)11-20(15)34-26(37)35(2)24-19-12-22(38-3)23(39-4)13-21(19)31-14-32-24;1-15-8-9-16(25(36)33-18-7-5-6-17(11-18)27(28,29)30)10-20(15)34-26(37)35(2)24-19-12-22(38-3)23(39-4)13-21(19)31-14-32-24/h8-17H,1-7H3,(H,33,36)(H,34,37);2*5-14H,1-4H3,(H,33,36)(H,34,37)
InChIKeyLNWJEGCZGZXITN-UHFFFAOYSA-N
MW1606.65 g/mol
LogP18.10
Rot. Bonds19
About 3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide
3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 159405262) has the molecular formula C84H81F6N15O12 and a molecular weight of 1606.65 g/mol. Its IUPAC name is 3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide |
|---|---|
| PubChem CID | 159405262 |
| Molecular Formula | C84H81F6N15O12 |
| Molecular Weight | 1606.65 g/mol |
| Exact Mass | 1605.61 |
| IUPAC Name | 3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide |
| SMILES | COc1cc2ncnc(N(C)C(=O)Nc3cc(C(=O)Nc4ccc(C(C)C)c(C)c4)ccc3C)c2cc1OC.COc1cc2ncnc(N(C)C(=O)Nc3cc(C(=O)Nc4ccc(C(F)(F)F)cc4)ccc3C)c2cc1OC.COc1cc2ncnc(N(C)C(=O)Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)c2cc1OC |
| InChI | InChI=1S/C30H33N5O4.2C27H24F3N5O4/c1-17(2)22-11-10-21(12-19(22)4)33-29(36)20-9-8-18(3)24(13-20)34-30(37)35(5)28-23-14-26(38-6)27(39-7)15-25(23)31-16-32-28;1-15-5-6-16(25(36)33-18-9-7-17(8-10-18)27(28,29)30)11-20(15)34-26(37)35(2)24-19-12-22(38-3)23(39-4)13-21(19)31-14-32-24;1-15-8-9-16(25(36)33-18-7-5-6-17(11-18)27(28,29)30)10-20(15)34-26(37)35(2)24-19-12-22(38-3)23(39-4)13-21(19)31-14-32-24/h8-17H,1-7H3,(H,33,36)(H,34,37);2*5-14H,1-4H3,(H,33,36)(H,34,37) |
| InChIKey | LNWJEGCZGZXITN-UHFFFAOYSA-N |
| XLogP | 18.10 |
| TPSA | 317.04 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 117 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1606.65 |
| LogP ≤ 5 | 18.10 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of 3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide (CID 159405262) is 3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide is COc1cc2ncnc(N(C)C(=O)Nc3cc(C(=O)Nc4ccc(C(C)C)c(C)c4)ccc3C)c2cc1OC.COc1cc2ncnc(N(C)C(=O)Nc3cc(C(=O)Nc4ccc(C(F)(F)F)cc4)ccc3C)c2cc1OC.COc1cc2ncnc(N(C)C(=O)Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)c2cc1OC.
What is the InChIKey of 3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LNWJEGCZGZXITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4.2C27H24F3N5O4/c1-17(2)22-11-10-21(12-19(22)4)33-29(36)20-9-8-18(3)24(13-20)34-30(37)35(5)28-23-14-26(38-6)27(39-7)15-25(23)31-16-32-28;1-15-5-6-16(25(36)33-18-9-7-17(8-10-18)27(28,29)30)11-20(15)34-26(37)35(2)24-19-12-22(38-3)23(39-4)13-21(19)31-14-32-24;1-15-8-9-16(25(36)33-18-7-5-6-17(11-18)27(28,29)30)10-20(15)34-26(37)35(2)24-19-12-22(38-3)23(39-4)13-21(19)31-14-32-24/h8-17H,1-7H3,(H,33,36)(H,34,37);2*5-14H,1-4H3,(H,33,36)(H,34,37).
What are the key properties of 3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide?
3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1606.65 g/mol, XLogP of 18.10, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[(6,7-dimethoxyquinazolin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 159405262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159405262 — identifiers, structure, computed properties (public domain)
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