N-[3-methoxy-5-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C29H31F3N8O3 — CID 15952393

About N-[3-methoxy-5-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[3-methoxy-5-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 15952393) has the molecular formula C29H31F3N8O3 and a molecular weight of 596.61 g/mol. Its IUPAC name is N-[3-methoxy-5-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-methoxy-5-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 15952393
• Molecular Formula: C29H31F3N8O3
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.25
• IUPAC Name: N-[3-methoxy-5-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1cc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc(NC(=O)N(C)c2ncnc3[nH]ccc23)c1
• InChI: InChI=1S/C29H31F3N8O3/c1-38-8-10-40(11-9-38)16-19-5-4-18(12-24(19)29(30,31)32)27(41)36-20-13-21(15-22(14-20)43-3)37-28(42)39(2)26-23-6-7-33-25(23)34-17-35-26/h4-7,12-15,17H,8-11,16H2,1-3H3,(H,36,41)(H,37,42)(H,33,34,35)
• InChIKey: DSZISXNKWFJKPW-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-methoxy-5-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 15952393) is N-[3-methoxy-5-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-methoxy-5-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-methoxy-5-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is COc1cc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc(NC(=O)N(C)c2ncnc3[nH]ccc23)c1.

What is the InChIKey of N-[3-methoxy-5-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is DSZISXNKWFJKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O3/c1-38-8-10-40(11-9-38)16-19-5-4-18(12-24(19)29(30,31)32)27(41)36-20-13-21(15-22(14-20)43-3)37-28(42)39(2)26-23-6-7-33-25(23)34-17-35-26/h4-7,12-15,17H,8-11,16H2,1-3H3,(H,36,41)(H,37,42)(H,33,34,35).

What are the key properties of N-[3-methoxy-5-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[3-methoxy-5-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 596.61 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-5-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 15952393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).