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

C25H26ClN5O3 — CID 155462057

IUPAC2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]acetic acid
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N3CC(CC(=O)O)c4ccccc43)n1)CN(C)CC2
InChIInChI=1S/C25H26ClN5O3/c1-30-8-7-15-10-22(34-2)20(9-16(15)13-30)28-25-27-12-19(26)24(29-25)31-14-17(11-23(32)33)18-5-3-4-6-21(18)31/h3-6,9-10,12,17H,7-8,11,13-14H2,1-2H3,(H,32,33)(H,27,28,29)
InChIKeyGFRLTOUKNYOATF-UHFFFAOYSA-N
MW479.97 g/mol
LogP4.58
Rot. Bonds6

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

2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 155462057) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]acetic acid
PubChem CID155462057
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]acetic acid
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N3CC(CC(=O)O)c4ccccc43)n1)CN(C)CC2
InChIInChI=1S/C25H26ClN5O3/c1-30-8-7-15-10-22(34-2)20(9-16(15)13-30)28-25-27-12-19(26)24(29-25)31-14-17(11-23(32)33)18-5-3-4-6-21(18)31/h3-6,9-10,12,17H,7-8,11,13-14H2,1-2H3,(H,32,33)(H,27,28,29)
InChIKeyGFRLTOUKNYOATF-UHFFFAOYSA-N
XLogP4.58
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]acetic acid (CID 155462057) is 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]acetic acid is COc1cc2c(cc1Nc1ncc(Cl)c(N3CC(CC(=O)O)c4ccccc43)n1)CN(C)CC2.
What is the InChIKey of 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]acetic acid?
The InChIKey is GFRLTOUKNYOATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-30-8-7-15-10-22(34-2)20(9-16(15)13-30)28-25-27-12-19(26)24(29-25)31-14-17(11-23(32)33)18-5-3-4-6-21(18)31/h3-6,9-10,12,17H,7-8,11,13-14H2,1-2H3,(H,32,33)(H,27,28,29).
What are the key properties of 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]acetic acid?
2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 479.97 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 155462057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).