N-[[2-[2-[3-[4-amino-6-[(5-cyano-1-cyclopropylpyrrol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxoisoquinolin-6-yl]cyclopropyl]methyl]-4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-N,1-dimethylpyrrole-2-carboxamide

C60H52F2N16O5 — CID 163766096

About N-[[2-[2-[3-[4-amino-6-[(5-cyano-1-cyclopropylpyrrol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxoisoquinolin-6-yl]cyclopropyl]methyl]-4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-N,1-dimethylpyrrole-2-carboxamide

N-[[2-[2-[3-[4-amino-6-[(5-cyano-1-cyclopropylpyrrol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxoisoquinolin-6-yl]cyclopropyl]methyl]-4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-N,1-dimethylpyrrole-2-carboxamide (PubChem CID 163766096) has the molecular formula C60H52F2N16O5 and a molecular weight of 1115.18 g/mol. Its IUPAC name is N-[[2-[2-[3-[4-amino-6-[(5-cyano-1-cyclopropylpyrrol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxoisoquinolin-6-yl]cyclopropyl]methyl]-4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-N,1-dimethylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[2-[3-[4-amino-6-[(5-cyano-1-cyclopropylpyrrol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxoisoquinolin-6-yl]cyclopropyl]methyl]-4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-N,1-dimethylpyrrole-2-carboxamide
• PubChem CID: 163766096
• Molecular Formula: C60H52F2N16O5
• Molecular Weight: 1115.18 g/mol
• Exact Mass: 1114.43
• IUPAC Name: N-[[2-[2-[3-[4-amino-6-[(5-cyano-1-cyclopropylpyrrol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxoisoquinolin-6-yl]cyclopropyl]methyl]-4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-N,1-dimethylpyrrole-2-carboxamide
• SMILES: CN(CC1CC1c1cc(F)c2c(=O)n(-c3cccc(-c4nc(N)nc(Nc5cc(C#N)n(C6CC6)c5)n4)c3CO)ccc2c1)C(=O)c1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1C
• InChI: InChI=1S/C60H52F2N16O5/c1-74-26-37(67-60-71-53(69-58(65)73-60)41-6-4-7-47(44(41)29-80)76-15-13-31-17-33(30-9-10-30)20-45(61)50(31)55(76)82)23-49(74)54(81)75(2)25-35-19-42(35)34-18-32-14-16-77(56(83)51(32)46(62)21-34)48-8-3-5-40(43(48)28-79)52-68-57(64)72-59(70-52)66-36-22-39(24-63)78(27-36)38-11-12-38/h3-8,13-18,20-23,26-27,30,35,38,42,79-80H,9-12,19,25,28-29H2,1-2H3,(H3,64,66,68,70,72)(H3,65,67,69,71,73)
• InChIKey: MCJZLGBAGPHORI-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 291.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1115.18
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[3-[4-amino-6-[(5-cyano-1-cyclopropylpyrrol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxoisoquinolin-6-yl]cyclopropyl]methyl]-4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-N,1-dimethylpyrrole-2-carboxamide?

The IUPAC name of N-[[2-[2-[3-[4-amino-6-[(5-cyano-1-cyclopropylpyrrol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxoisoquinolin-6-yl]cyclopropyl]methyl]-4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-N,1-dimethylpyrrole-2-carboxamide (CID 163766096) is N-[[2-[2-[3-[4-amino-6-[(5-cyano-1-cyclopropylpyrrol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxoisoquinolin-6-yl]cyclopropyl]methyl]-4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-N,1-dimethylpyrrole-2-carboxamide.

What is the SMILES notation for N-[[2-[2-[3-[4-amino-6-[(5-cyano-1-cyclopropylpyrrol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxoisoquinolin-6-yl]cyclopropyl]methyl]-4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-N,1-dimethylpyrrole-2-carboxamide?

The canonical SMILES for N-[[2-[2-[3-[4-amino-6-[(5-cyano-1-cyclopropylpyrrol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxoisoquinolin-6-yl]cyclopropyl]methyl]-4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-N,1-dimethylpyrrole-2-carboxamide is CN(CC1CC1c1cc(F)c2c(=O)n(-c3cccc(-c4nc(N)nc(Nc5cc(C#N)n(C6CC6)c5)n4)c3CO)ccc2c1)C(=O)c1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1C.

What is the InChIKey of N-[[2-[2-[3-[4-amino-6-[(5-cyano-1-cyclopropylpyrrol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxoisoquinolin-6-yl]cyclopropyl]methyl]-4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-N,1-dimethylpyrrole-2-carboxamide?

The InChIKey is MCJZLGBAGPHORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52F2N16O5/c1-74-26-37(67-60-71-53(69-58(65)73-60)41-6-4-7-47(44(41)29-80)76-15-13-31-17-33(30-9-10-30)20-45(61)50(31)55(76)82)23-49(74)54(81)75(2)25-35-19-42(35)34-18-32-14-16-77(56(83)51(32)46(62)21-34)48-8-3-5-40(43(48)28-79)52-68-57(64)72-59(70-52)66-36-22-39(24-63)78(27-36)38-11-12-38/h3-8,13-18,20-23,26-27,30,35,38,42,79-80H,9-12,19,25,28-29H2,1-2H3,(H3,64,66,68,70,72)(H3,65,67,69,71,73).

What are the key properties of N-[[2-[2-[3-[4-amino-6-[(5-cyano-1-cyclopropylpyrrol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxoisoquinolin-6-yl]cyclopropyl]methyl]-4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-N,1-dimethylpyrrole-2-carboxamide?

N-[[2-[2-[3-[4-amino-6-[(5-cyano-1-cyclopropylpyrrol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxoisoquinolin-6-yl]cyclopropyl]methyl]-4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-N,1-dimethylpyrrole-2-carboxamide has a molecular weight of 1115.18 g/mol, XLogP of 8.01, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2-[3-[4-amino-6-[(5-cyano-1-cyclopropylpyrrol-3-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxoisoquinolin-6-yl]cyclopropyl]methyl]-4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-N,1-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 163766096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).