1-[4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;deuteriomethane;2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxylic acid;ethane;hydroiodide

C71H87IN18O9 — CID 159187841

About 1-[4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;deuteriomethane;2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxylic acid;ethane;hydroiodide

1-[4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;deuteriomethane;2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxylic acid;ethane;hydroiodide (PubChem CID 159187841) has the molecular formula C71H87IN18O9 and a molecular weight of 1464.50 g/mol. Its IUPAC name is 1-[4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;deuteriomethane;2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxylic acid;ethane;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;deuteriomethane;2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxylic acid;ethane;hydroiodide
• PubChem CID: 159187841
• Molecular Formula: C71H87IN18O9
• Molecular Weight: 1464.50 g/mol
• Exact Mass: 1463.60
• IUPAC Name: 1-[4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;deuteriomethane;2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxylic acid;ethane;hydroiodide
• SMILES: CC.CC(C)C(=O)N1CCC(c2cc(-c3ccc(N)cc3)c3c(N)ncnn23)CC1.CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccn5)c4=O)cc3)c3c(N)ncnn23)CC1.CC(C)n1cc(C(=O)O)c(=O)n(-c2ccccn2)c1=O.I.[2H]C
• InChI: InChI=1S/C34H37N9O4.C21H26N6O.C13H13N3O4.C2H6.CH4.HI/c1-20(2)32(45)40-15-12-23(13-16-40)27-17-25(29-30(35)37-19-38-43(27)29)22-8-10-24(11-9-22)39-31(44)26-18-41(21(3)4)34(47)42(33(26)46)28-7-5-6-14-36-28;1-13(2)21(28)26-9-7-15(8-10-26)18-11-17(14-3-5-16(22)6-4-14)19-20(23)24-12-25-27(18)19;1-8(2)15-7-9(12(18)19)11(17)16(13(15)20)10-5-3-4-6-14-10;1-2;;/h5-11,14,17-21,23H,12-13,15-16H2,1-4H3,(H,39,44)(H2,35,37,38);3-6,11-13,15H,7-10,22H2,1-2H3,(H2,23,24,25);3-8H,1-2H3,(H,18,19);1-2H3;1H4;1H/i;;;;1D
• InChIKey: OCQLBPQNANRSCG-YGJXFZMTSA-N
• XLogP: 9.76
• TPSA: 359.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.50
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;deuteriomethane;2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxylic acid;ethane;hydroiodide?

The IUPAC name of 1-[4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;deuteriomethane;2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxylic acid;ethane;hydroiodide (CID 159187841) is 1-[4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;deuteriomethane;2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxylic acid;ethane;hydroiodide.

What is the SMILES notation for 1-[4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;deuteriomethane;2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxylic acid;ethane;hydroiodide?

The canonical SMILES for 1-[4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;deuteriomethane;2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxylic acid;ethane;hydroiodide is CC.CC(C)C(=O)N1CCC(c2cc(-c3ccc(N)cc3)c3c(N)ncnn23)CC1.CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccn5)c4=O)cc3)c3c(N)ncnn23)CC1.CC(C)n1cc(C(=O)O)c(=O)n(-c2ccccn2)c1=O.I.[2H]C.

What is the InChIKey of 1-[4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;deuteriomethane;2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxylic acid;ethane;hydroiodide?

The InChIKey is OCQLBPQNANRSCG-YGJXFZMTSA-N. The full InChI is InChI=1S/C34H37N9O4.C21H26N6O.C13H13N3O4.C2H6.CH4.HI/c1-20(2)32(45)40-15-12-23(13-16-40)27-17-25(29-30(35)37-19-38-43(27)29)22-8-10-24(11-9-22)39-31(44)26-18-41(21(3)4)34(47)42(33(26)46)28-7-5-6-14-36-28;1-13(2)21(28)26-9-7-15(8-10-26)18-11-17(14-3-5-16(22)6-4-14)19-20(23)24-12-25-27(18)19;1-8(2)15-7-9(12(18)19)11(17)16(13(15)20)10-5-3-4-6-14-10;1-2;;/h5-11,14,17-21,23H,12-13,15-16H2,1-4H3,(H,39,44)(H2,35,37,38);3-6,11-13,15H,7-10,22H2,1-2H3,(H2,23,24,25);3-8H,1-2H3,(H,18,19);1-2H3;1H4;1H/i;;;;1D;.

What are the key properties of 1-[4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;deuteriomethane;2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxylic acid;ethane;hydroiodide?

1-[4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;deuteriomethane;2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxylic acid;ethane;hydroiodide has a molecular weight of 1464.50 g/mol, XLogP of 9.76, 13 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide;deuteriomethane;2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxylic acid;ethane;hydroiodide is sourced from PubChem (CID 159187841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).