N-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
C95H89F9N20O3 — CID 158313061
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCC(CCN(C)C)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.CN1CCN(Cc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2Cc2nc(-c3cccnc3)c3[nH]ccc3n2)CC1.CN1CCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2Cc2nc(-c3cccnc3)c3[nH]ccc3n2)CC1
InChIInChI=1S/C32H30F3N7O.C32H31F3N6O.C31H28F3N7O/c1-41-12-14-42(15-13-41)20-23-7-8-26(38-31(43)21-4-2-6-25(16-21)32(33,34)35)17-24(23)18-28-39-27-9-11-37-30(27)29(40-28)22-5-3-10-36-19-22;1-20(12-15-41(2)3)26-10-9-25(38-31(42)21-6-4-8-24(16-21)32(33,34)35)17-23(26)18-28-39-27-11-14-37-30(27)29(40-28)22-7-5-13-36-19-22;1-40-12-14-41(15-13-40)26-8-7-24(37-30(42)20-4-2-6-23(16-20)31(32,33)34)17-22(26)18-27-38-25-9-11-36-29(25)28(39-27)21-5-3-10-35-19-21/h2-11,16-17,19,37H,12-15,18,20H2,1H3,(H,38,43);4-11,13-14,16-17,19-20,37H,12,15,18H2,1-3H3,(H,38,42);2-11,16-17,19,36H,12-15,18H2,1H3,(H,37,42)
InChIKeyGNXHYCVHFFUNPJ-UHFFFAOYSA-N
MW1729.88 g/mol
LogP18.20
Rot. Bonds22
About N-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
N-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 158313061) has the molecular formula C95H89F9N20O3 and a molecular weight of 1729.88 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide |
|---|---|
| PubChem CID | 158313061 |
| Molecular Formula | C95H89F9N20O3 |
| Molecular Weight | 1729.88 g/mol |
| Exact Mass | 1728.73 |
| IUPAC Name | N-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide |
| SMILES | CC(CCN(C)C)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.CN1CCN(Cc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2Cc2nc(-c3cccnc3)c3[nH]ccc3n2)CC1.CN1CCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2Cc2nc(-c3cccnc3)c3[nH]ccc3n2)CC1 |
| InChI | InChI=1S/C32H30F3N7O.C32H31F3N6O.C31H28F3N7O/c1-41-12-14-42(15-13-41)20-23-7-8-26(38-31(43)21-4-2-6-25(16-21)32(33,34)35)17-24(23)18-28-39-27-9-11-37-30(27)29(40-28)22-5-3-10-36-19-22;1-20(12-15-41(2)3)26-10-9-25(38-31(42)21-6-4-8-24(16-21)32(33,34)35)17-23(26)18-28-39-27-11-14-37-30(27)29(40-28)22-7-5-13-36-19-22;1-40-12-14-41(15-13-40)26-8-7-24(37-30(42)20-4-2-6-23(16-20)31(32,33)34)17-22(26)18-27-38-25-9-11-36-29(25)28(39-27)21-5-3-10-35-19-21/h2-11,16-17,19,37H,12-15,18,20H2,1H3,(H,38,43);4-11,13-14,16-17,19-20,37H,12,15,18H2,1-3H3,(H,38,42);2-11,16-17,19,36H,12-15,18H2,1H3,(H,37,42) |
| InChIKey | GNXHYCVHFFUNPJ-UHFFFAOYSA-N |
| XLogP | 18.20 |
| TPSA | 266.88 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 127 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1729.88 |
| LogP ≤ 5 | 18.20 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide (CID 158313061) is N-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide is CC(CCN(C)C)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.CN1CCN(Cc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2Cc2nc(-c3cccnc3)c3[nH]ccc3n2)CC1.CN1CCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2Cc2nc(-c3cccnc3)c3[nH]ccc3n2)CC1.
What is the InChIKey of N-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GNXHYCVHFFUNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O.C32H31F3N6O.C31H28F3N7O/c1-41-12-14-42(15-13-41)20-23-7-8-26(38-31(43)21-4-2-6-25(16-21)32(33,34)35)17-24(23)18-28-39-27-9-11-37-30(27)29(40-28)22-5-3-10-36-19-22;1-20(12-15-41(2)3)26-10-9-25(38-31(42)21-6-4-8-24(16-21)32(33,34)35)17-23(26)18-28-39-27-11-14-37-30(27)29(40-28)22-7-5-13-36-19-22;1-40-12-14-41(15-13-40)26-8-7-24(37-30(42)20-4-2-6-23(16-20)31(32,33)34)17-22(26)18-27-38-25-9-11-36-29(25)28(39-27)21-5-3-10-35-19-21/h2-11,16-17,19,37H,12-15,18,20H2,1H3,(H,38,43);4-11,13-14,16-17,19-20,37H,12,15,18H2,1-3H3,(H,38,42);2-11,16-17,19,36H,12-15,18H2,1H3,(H,37,42).
What are the key properties of N-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1729.88 g/mol, XLogP of 18.20, 22 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158313061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158313061 — identifiers, structure, computed properties (public domain)
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