N-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide

C27H27F3N6O — CID 146621475

About N-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146621475) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is N-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146621475
• Molecular Formula: C27H27F3N6O
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• IUPAC Name: N-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CN(C)C1CCN(c2nc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc3cc[nH]c23)CC1
• InChI: InChI=1S/C27H27F3N6O/c1-35(2)21-10-13-36(14-11-21)25-23-22(9-12-31-23)33-24(34-25)17-5-4-8-20(16-17)32-26(37)18-6-3-7-19(15-18)27(28,29)30/h3-9,12,15-16,21,31H,10-11,13-14H2,1-2H3,(H,32,37)
• InChIKey: NNMDVLMXNXNBPC-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 146621475) is N-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide is CN(C)C1CCN(c2nc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc3cc[nH]c23)CC1.

What is the InChIKey of N-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is NNMDVLMXNXNBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-35(2)21-10-13-36(14-11-21)25-23-22(9-12-31-23)33-24(34-25)17-5-4-8-20(16-17)32-26(37)18-6-3-7-19(15-18)27(28,29)30/h3-9,12,15-16,21,31H,10-11,13-14H2,1-2H3,(H,32,37).

What are the key properties of N-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 508.55 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-(dimethylamino)piperidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146621475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).