(2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide

C24H24BrN7O2 — CID 68566698

IUPAC(2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1c(NC(=O)[C@H]2CCC(=O)N2)cccc1Nc1ncnc(N2CCc3cc(Br)ccc3C2)n1
InChIInChI=1S/C24H24BrN7O2/c1-14-18(29-22(34)20-7-8-21(33)28-20)3-2-4-19(14)30-23-26-13-27-24(31-23)32-10-9-15-11-17(25)6-5-16(15)12-32/h2-6,11,13,20H,7-10,12H2,1H3,(H,28,33)(H,29,34)(H,26,27,30,31)/t20-/m1/s1
InChIKeyYOMNPRXEMOJFQO-HXUWFJFHSA-N
MW522.41 g/mol
LogP3.47
Rot. Bonds5

About (2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide

(2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 68566698) has the molecular formula C24H24BrN7O2 and a molecular weight of 522.41 g/mol. Its IUPAC name is (2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID68566698
Molecular FormulaC24H24BrN7O2
Molecular Weight522.41 g/mol
Exact Mass521.12
IUPAC Name(2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1c(NC(=O)[C@H]2CCC(=O)N2)cccc1Nc1ncnc(N2CCc3cc(Br)ccc3C2)n1
InChIInChI=1S/C24H24BrN7O2/c1-14-18(29-22(34)20-7-8-21(33)28-20)3-2-4-19(14)30-23-26-13-27-24(31-23)32-10-9-15-11-17(25)6-5-16(15)12-32/h2-6,11,13,20H,7-10,12H2,1H3,(H,28,33)(H,29,34)(H,26,27,30,31)/t20-/m1/s1
InChIKeyYOMNPRXEMOJFQO-HXUWFJFHSA-N
XLogP3.47
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide (CID 68566698) is (2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide is Cc1c(NC(=O)[C@H]2CCC(=O)N2)cccc1Nc1ncnc(N2CCc3cc(Br)ccc3C2)n1.
What is the InChIKey of (2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is YOMNPRXEMOJFQO-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24BrN7O2/c1-14-18(29-22(34)20-7-8-21(33)28-20)3-2-4-19(14)30-23-26-13-27-24(31-23)32-10-9-15-11-17(25)6-5-16(15)12-32/h2-6,11,13,20H,7-10,12H2,1H3,(H,28,33)(H,29,34)(H,26,27,30,31)/t20-/m1/s1.
What are the key properties of (2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide?
(2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 522.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 68566698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).