2-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide;hydrochloride

C27H27ClF3N9O4 — CID 162660354

About 2-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide;hydrochloride

2-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide;hydrochloride (PubChem CID 162660354) has the molecular formula C27H27ClF3N9O4 and a molecular weight of 634.02 g/mol. Its IUPAC name is 2-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide;hydrochloride
• PubChem CID: 162660354
• Molecular Formula: C27H27ClF3N9O4
• Molecular Weight: 634.02 g/mol
• Exact Mass: 633.18
• IUPAC Name: 2-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide;hydrochloride
• SMILES: Cl.NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(N)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12
• InChI: InChI=1S/C27H26F3N9O4.ClH/c28-27(29,30)18-13-20(31)33-14-17(18)23-34-25(36-26(35-23)39-8-10-42-11-9-39)38-6-4-37(5-7-38)24(41)19-12-15-2-1-3-16(22(32)40)21(15)43-19;/h1-3,12-14H,4-11H2,(H2,31,33)(H2,32,40);1H
• InChIKey: YCNSUTPXBMYASZ-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 169.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.02
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide;hydrochloride?

The IUPAC name of 2-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide;hydrochloride (CID 162660354) is 2-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide;hydrochloride.

What is the SMILES notation for 2-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide;hydrochloride?

The canonical SMILES for 2-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide;hydrochloride is Cl.NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(N)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12.

What is the InChIKey of 2-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide;hydrochloride?

The InChIKey is YCNSUTPXBMYASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9O4.ClH/c28-27(29,30)18-13-20(31)33-14-17(18)23-34-25(36-26(35-23)39-8-10-42-11-9-39)38-6-4-37(5-7-38)24(41)19-12-15-2-1-3-16(22(32)40)21(15)43-19;/h1-3,12-14H,4-11H2,(H2,31,33)(H2,32,40);1H.

What are the key properties of 2-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide;hydrochloride?

2-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide;hydrochloride has a molecular weight of 634.02 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide;hydrochloride is sourced from PubChem (CID 162660354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).