N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide

C58H64F6N16O4 — CID 157458826

IUPACN-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C2CCN(C)C2)cc1NC(=O)N(C)c1ncnc2[nH]ccc12.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)CCCN(C)C)cc1NC(=O)N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C29H31F3N8O2.C29H33F3N8O2/c1-17-5-6-18(13-22(17)37-28(42)40(4)26-21-9-11-33-25(21)34-16-35-26)27(41)36-23-14-19(29(30,31)32)7-8-24(23)39(3)20-10-12-38(2)15-20;1-18-7-8-19(15-22(18)37-28(42)40(5)26-21-11-12-33-25(21)34-17-35-26)27(41)36-23-16-20(29(30,31)32)9-10-24(23)39(4)14-6-13-38(2)3/h5-9,11,13-14,16,20H,10,12,15H2,1-4H3,(H,36,41)(H,37,42)(H,33,34,35);7-12,15-17H,6,13-14H2,1-5H3,(H,36,41)(H,37,42)(H,33,34,35)
InChIKeyBTRIPOYWUXNNNR-UHFFFAOYSA-N
MW1163.25 g/mol
LogP10.94
Rot. Bonds15

About N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide

N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide (PubChem CID 157458826) has the molecular formula C58H64F6N16O4 and a molecular weight of 1163.25 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide
PubChem CID157458826
Molecular FormulaC58H64F6N16O4
Molecular Weight1163.25 g/mol
Exact Mass1162.52
IUPAC NameN-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C2CCN(C)C2)cc1NC(=O)N(C)c1ncnc2[nH]ccc12.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)CCCN(C)C)cc1NC(=O)N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C29H31F3N8O2.C29H33F3N8O2/c1-17-5-6-18(13-22(17)37-28(42)40(4)26-21-9-11-33-25(21)34-16-35-26)27(41)36-23-14-19(29(30,31)32)7-8-24(23)39(3)20-10-12-38(2)15-20;1-18-7-8-19(15-22(18)37-28(42)40(5)26-21-11-12-33-25(21)34-17-35-26)27(41)36-23-16-20(29(30,31)32)9-10-24(23)39(4)14-6-13-38(2)3/h5-9,11,13-14,16,20H,10,12,15H2,1-4H3,(H,36,41)(H,37,42)(H,33,34,35);7-12,15-17H,6,13-14H2,1-5H3,(H,36,41)(H,37,42)(H,33,34,35)
InChIKeyBTRIPOYWUXNNNR-UHFFFAOYSA-N
XLogP10.94
TPSA218.98 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001163.25
LogP ≤ 510.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide?
The IUPAC name of N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide (CID 157458826) is N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide.
What is the SMILES notation for N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide?
The canonical SMILES for N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C2CCN(C)C2)cc1NC(=O)N(C)c1ncnc2[nH]ccc12.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)CCCN(C)C)cc1NC(=O)N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide?
The InChIKey is BTRIPOYWUXNNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2.C29H33F3N8O2/c1-17-5-6-18(13-22(17)37-28(42)40(4)26-21-9-11-33-25(21)34-16-35-26)27(41)36-23-14-19(29(30,31)32)7-8-24(23)39(3)20-10-12-38(2)15-20;1-18-7-8-19(15-22(18)37-28(42)40(5)26-21-11-12-33-25(21)34-17-35-26)27(41)36-23-16-20(29(30,31)32)9-10-24(23)39(4)14-6-13-38(2)3/h5-9,11,13-14,16,20H,10,12,15H2,1-4H3,(H,36,41)(H,37,42)(H,33,34,35);7-12,15-17H,6,13-14H2,1-5H3,(H,36,41)(H,37,42)(H,33,34,35).
What are the key properties of N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide?
N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide has a molecular weight of 1163.25 g/mol, XLogP of 10.94, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide is sourced from PubChem (CID 157458826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).