(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

C25H26ClN5O3 — CID 155462280

IUPAC(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
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N3C[C@](C)(C(=O)O)c4ccccc43)n1)CN(C)CC2
InChIInChI=1S/C25H26ClN5O3/c1-25(23(32)33)14-31(20-7-5-4-6-17(20)25)22-18(26)12-27-24(29-22)28-19-10-16-13-30(2)9-8-15(16)11-21(19)34-3/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,32,33)(H,27,28,29)/t25-/m0/s1
InChIKeyRBGHOUCLTGQQCJ-VWLOTQADSA-N
MW479.97 g/mol
LogP4.36
Rot. Bonds5

About (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

(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 (PubChem CID 155462280) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155462280
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name(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
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N3C[C@](C)(C(=O)O)c4ccccc43)n1)CN(C)CC2
InChIInChI=1S/C25H26ClN5O3/c1-25(23(32)33)14-31(20-7-5-4-6-17(20)25)22-18(26)12-27-24(29-22)28-19-10-16-13-30(2)9-8-15(16)11-21(19)34-3/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,32,33)(H,27,28,29)/t25-/m0/s1
InChIKeyRBGHOUCLTGQQCJ-VWLOTQADSA-N
XLogP4.36
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
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
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
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
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-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 155462223
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
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
1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-N,3-dimethyl-2H-indole-3-carboxamide
CID 170028800
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
2-[1-[5-chloro-2-[[2-methyl-5-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid
CID 170028957

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1Nc1ncc(Cl)c(N3C[C@](C)(C(=O)O)c4ccccc43)n1)CN(C)CC2.
What is the InChIKey of (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?
The InChIKey is RBGHOUCLTGQQCJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-25(23(32)33)14-31(20-7-5-4-6-17(20)25)22-18(26)12-27-24(29-22)28-19-10-16-13-30(2)9-8-15(16)11-21(19)34-3/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,32,33)(H,27,28,29)/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.97 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155462280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).