[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-cyanopropanoate;dihydrochloride

C30H29Cl2FN10O3 — CID 121393547

About [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-cyanopropanoate;dihydrochloride

[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-cyanopropanoate;dihydrochloride (PubChem CID 121393547) has the molecular formula C30H29Cl2FN10O3 and a molecular weight of 667.53 g/mol. Its IUPAC name is [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-cyanopropanoate;dihydrochloride.

Molecular Properties

• Compound Name: [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-cyanopropanoate;dihydrochloride
• PubChem CID: 121393547
• Molecular Formula: C30H29Cl2FN10O3
• Molecular Weight: 667.53 g/mol
• Exact Mass: 666.18
• IUPAC Name: [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-cyanopropanoate;dihydrochloride
• SMILES: Cl.Cl.Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3COC(=O)C(N)CC#N)n2)cn1
• InChI: InChI=1S/C30H27FN10O3.2ClH/c1-40-14-19(13-35-40)36-30-38-26(37-29(34)39-30)20-3-2-4-24(21(20)15-44-28(43)23(33)7-9-32)41-10-8-17-11-18(16-5-6-16)12-22(31)25(17)27(41)42;;/h2-4,8,10-14,16,23H,5-7,15,33H2,1H3,(H3,34,36,37,38,39);2*1H
• InChIKey: ULXXXDBZNAJMRN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 192.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.53
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-cyanopropanoate;dihydrochloride?

The IUPAC name of [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-cyanopropanoate;dihydrochloride (CID 121393547) is [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-cyanopropanoate;dihydrochloride.

What is the SMILES notation for [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-cyanopropanoate;dihydrochloride?

The canonical SMILES for [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-cyanopropanoate;dihydrochloride is Cl.Cl.Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3COC(=O)C(N)CC#N)n2)cn1.

What is the InChIKey of [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-cyanopropanoate;dihydrochloride?

The InChIKey is ULXXXDBZNAJMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN10O3.2ClH/c1-40-14-19(13-35-40)36-30-38-26(37-29(34)39-30)20-3-2-4-24(21(20)15-44-28(43)23(33)7-9-32)41-10-8-17-11-18(16-5-6-16)12-22(31)25(17)27(41)42;;/h2-4,8,10-14,16,23H,5-7,15,33H2,1H3,(H3,34,36,37,38,39);2*1H.

What are the key properties of [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-cyanopropanoate;dihydrochloride?

[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-cyanopropanoate;dihydrochloride has a molecular weight of 667.53 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-cyanopropanoate;dihydrochloride is sourced from PubChem (CID 121393547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).