N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide

C30H31N9O3 — CID 130447835

About N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide

N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide (PubChem CID 130447835) has the molecular formula C30H31N9O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide
• PubChem CID: 130447835
• Molecular Formula: C30H31N9O3
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.25
• IUPAC Name: N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide
• SMILES: CC(C)n1nc(C(=O)Nc2ccc(-c3cc(C4CCNCC4)n4ncnc(N)c34)cc2)c(=O)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C30H31N9O3/c1-18(2)38-30(42)37(22-6-4-3-5-7-22)29(41)25(36-38)28(40)35-21-10-8-19(9-11-21)23-16-24(20-12-14-32-15-13-20)39-26(23)27(31)33-17-34-39/h3-11,16-18,20,32H,12-15H2,1-2H3,(H,35,40)(H2,31,33,34)
• InChIKey: ZDYOJGLEZJWDSL-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 154.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide?

The IUPAC name of N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide (CID 130447835) is N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide?

The canonical SMILES for N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide is CC(C)n1nc(C(=O)Nc2ccc(-c3cc(C4CCNCC4)n4ncnc(N)c34)cc2)c(=O)n(-c2ccccc2)c1=O.

What is the InChIKey of N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide?

The InChIKey is ZDYOJGLEZJWDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O3/c1-18(2)38-30(42)37(22-6-4-3-5-7-22)29(41)25(36-38)28(40)35-21-10-8-19(9-11-21)23-16-24(20-12-14-32-15-13-20)39-26(23)27(31)33-17-34-39/h3-11,16-18,20,32H,12-15H2,1-2H3,(H,35,40)(H2,31,33,34).

What are the key properties of N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide?

N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide has a molecular weight of 565.64 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3,5-dioxo-4-phenyl-2-propan-2-yl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 130447835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).