1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid

C24H24ClN5O3 — CID 155462204

IUPAC1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N3CC(C(=O)O)c4ccccc43)n1)CN(C)CC2
InChIInChI=1S/C24H24ClN5O3/c1-29-8-7-14-10-21(33-2)19(9-15(14)12-29)27-24-26-11-18(25)22(28-24)30-13-17(23(31)32)16-5-3-4-6-20(16)30/h3-6,9-11,17H,7-8,12-13H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyMVFOOKUCYHAGMG-UHFFFAOYSA-N
MW465.94 g/mol
LogP4.19
Rot. Bonds5

About 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid

1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 155462204) has the molecular formula C24H24ClN5O3 and a molecular weight of 465.94 g/mol. Its IUPAC name is 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID155462204
Molecular FormulaC24H24ClN5O3
Molecular Weight465.94 g/mol
Exact Mass465.16
IUPAC Name1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N3CC(C(=O)O)c4ccccc43)n1)CN(C)CC2
InChIInChI=1S/C24H24ClN5O3/c1-29-8-7-14-10-21(33-2)19(9-15(14)12-29)27-24-26-11-18(25)22(28-24)30-13-17(23(31)32)16-5-3-4-6-20(16)30/h3-6,9-11,17H,7-8,12-13H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyMVFOOKUCYHAGMG-UHFFFAOYSA-N
XLogP4.19
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid (CID 155462204) is 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid is COc1cc2c(cc1Nc1ncc(Cl)c(N3CC(C(=O)O)c4ccccc43)n1)CN(C)CC2.
What is the InChIKey of 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is MVFOOKUCYHAGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3/c1-29-8-7-14-10-21(33-2)19(9-15(14)12-29)27-24-26-11-18(25)22(28-24)30-13-17(23(31)32)16-5-3-4-6-20(16)30/h3-6,9-11,17H,7-8,12-13H2,1-2H3,(H,31,32)(H,26,27,28).
What are the key properties of 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid?
1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 465.94 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 155462204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).