2-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-[[2-chloro-4-(dimethylamino)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide

C22H24ClN7O — CID 25269072

IUPAC2-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-[[2-chloro-4-(dimethylamino)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide
SMILESCc1nc(N)nc(N2Cc3ccc(C(=O)NCc4ccc(N(C)C)cc4Cl)cc3C2)n1
InChIInChI=1S/C22H24ClN7O/c1-13-26-21(24)28-22(27-13)30-11-16-5-4-14(8-17(16)12-30)20(31)25-10-15-6-7-18(29(2)3)9-19(15)23/h4-9H,10-12H2,1-3H3,(H,25,31)(H2,24,26,27,28)
InChIKeyJCIKVGSSFORUEC-UHFFFAOYSA-N
MW437.94 g/mol
LogP2.93
Rot. Bonds5

About 2-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-[[2-chloro-4-(dimethylamino)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide

2-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-[[2-chloro-4-(dimethylamino)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 25269072) has the molecular formula C22H24ClN7O and a molecular weight of 437.94 g/mol. Its IUPAC name is 2-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-[[2-chloro-4-(dimethylamino)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-[[2-chloro-4-(dimethylamino)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide
PubChem CID25269072
Molecular FormulaC22H24ClN7O
Molecular Weight437.94 g/mol
Exact Mass437.17
IUPAC Name2-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-[[2-chloro-4-(dimethylamino)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide
SMILESCc1nc(N)nc(N2Cc3ccc(C(=O)NCc4ccc(N(C)C)cc4Cl)cc3C2)n1
InChIInChI=1S/C22H24ClN7O/c1-13-26-21(24)28-22(27-13)30-11-16-5-4-14(8-17(16)12-30)20(31)25-10-15-6-7-18(29(2)3)9-19(15)23/h4-9H,10-12H2,1-3H3,(H,25,31)(H2,24,26,27,28)
InChIKeyJCIKVGSSFORUEC-UHFFFAOYSA-N
XLogP2.93
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-[[2-chloro-4-(dimethylamino)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of 2-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-[[2-chloro-4-(dimethylamino)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide (CID 25269072) is 2-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-[[2-chloro-4-(dimethylamino)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for 2-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-[[2-chloro-4-(dimethylamino)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for 2-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-[[2-chloro-4-(dimethylamino)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide is Cc1nc(N)nc(N2Cc3ccc(C(=O)NCc4ccc(N(C)C)cc4Cl)cc3C2)n1.
What is the InChIKey of 2-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-[[2-chloro-4-(dimethylamino)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is JCIKVGSSFORUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O/c1-13-26-21(24)28-22(27-13)30-11-16-5-4-14(8-17(16)12-30)20(31)25-10-15-6-7-18(29(2)3)9-19(15)23/h4-9H,10-12H2,1-3H3,(H,25,31)(H2,24,26,27,28).
What are the key properties of 2-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-[[2-chloro-4-(dimethylamino)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide?
2-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-[[2-chloro-4-(dimethylamino)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 437.94 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-[[2-chloro-4-(dimethylamino)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 25269072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).