N-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine

C24H24ClF2N5O — CID 155462223

IUPACN-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N3CCc4ccc(C(F)F)cc43)n1)CN(C)CC2
InChIInChI=1S/C24H24ClF2N5O/c1-31-7-5-15-11-21(33-2)19(9-17(15)13-31)29-24-28-12-18(25)23(30-24)32-8-6-14-3-4-16(22(26)27)10-20(14)32/h3-4,9-12,22H,5-8,13H2,1-2H3,(H,28,29,30)
InChIKeyXRHCMEIDIHFAQD-UHFFFAOYSA-N
MW471.94 g/mol
LogP5.50
Rot. Bonds5

About N-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine

N-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 155462223) has the molecular formula C24H24ClF2N5O and a molecular weight of 471.94 g/mol. Its IUPAC name is N-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound NameN-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID155462223
Molecular FormulaC24H24ClF2N5O
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC NameN-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N3CCc4ccc(C(F)F)cc43)n1)CN(C)CC2
InChIInChI=1S/C24H24ClF2N5O/c1-31-7-5-15-11-21(33-2)19(9-17(15)13-31)29-24-28-12-18(25)23(30-24)32-8-6-14-3-4-16(22(26)27)10-20(14)32/h3-4,9-12,22H,5-8,13H2,1-2H3,(H,28,29,30)
InChIKeyXRHCMEIDIHFAQD-UHFFFAOYSA-N
XLogP5.50
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[4-(5-bromo-2,3-dihydroindol-1-yl)-5-chloropyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 155462192
N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 175769067
methyl (2S)-2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]propanoate
CID 175235233
N-[4-(2,3-dihydroindol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 155462268
(3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid
CID 155462280
(3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid
CID 167537849
2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid
CID 155462239
1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-2H-indole-3-carboxylic acid
CID 155462267
2-[(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6-fluoro-3-methyl-2H-indol-3-yl]acetic acid
CID 155462300
4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol
CID 170076545
N-[5-chloro-4-(3-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-1,3-dihydroisoindol-5-amine
CID 175826872
5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 170078612

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of N-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine (CID 155462223) is N-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for N-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for N-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine is COc1cc2c(cc1Nc1ncc(Cl)c(N3CCc4ccc(C(F)F)cc43)n1)CN(C)CC2.
What is the InChIKey of N-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is XRHCMEIDIHFAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N5O/c1-31-7-5-15-11-21(33-2)19(9-17(15)13-31)29-24-28-12-18(25)23(30-24)32-8-6-14-3-4-16(22(26)27)10-20(14)32/h3-4,9-12,22H,5-8,13H2,1-2H3,(H,28,29,30).
What are the key properties of N-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?
N-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 471.94 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 155462223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).