4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen

C27H29N7O3 — CID 171089889

IUPAC4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen
SMILESCCc1ccc2nc(COc3cc(NCc4c(C)cc5c(N)nccc5c4C)nc(C(=O)O)n3)cn2c1.[H][H]
InChIInChI=1S/C27H27N7O3.H2/c1-4-17-5-6-23-31-18(13-34(23)12-17)14-37-24-10-22(32-26(33-24)27(35)36)30-11-21-15(2)9-20-19(16(21)3)7-8-29-25(20)28;/h5-10,12-13H,4,11,14H2,1-3H3,(H2,28,29)(H,35,36)(H,30,32,33);1H
InChIKeyZVUBBAUJSJQDTQ-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.57
Rot. Bonds8

About 4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen

4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen (PubChem CID 171089889) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen.

Molecular Properties

Compound Name4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen
PubChem CID171089889
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen
SMILESCCc1ccc2nc(COc3cc(NCc4c(C)cc5c(N)nccc5c4C)nc(C(=O)O)n3)cn2c1.[H][H]
InChIInChI=1S/C27H27N7O3.H2/c1-4-17-5-6-23-31-18(13-34(23)12-17)14-37-24-10-22(32-26(33-24)27(35)36)30-11-21-15(2)9-20-19(16(21)3)7-8-29-25(20)28;/h5-10,12-13H,4,11,14H2,1-3H3,(H2,28,29)(H,35,36)(H,30,32,33);1H
InChIKeyZVUBBAUJSJQDTQ-UHFFFAOYSA-N
XLogP4.57
TPSA140.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

4-[6-[(1-Methyl-4-phenylimidazol-2-yl)methoxy]-2-pyridin-3-ylpyrimidin-4-yl]morpholine
CID 165414975
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(4-ethoxypyridin-2-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 77846539
2-[[5-[8-Morpholin-4-yl-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-5-yl]-2-pyridinyl]amino]acetic acid
CID 86345774
6-(1-Cyclobutylethoxy)-7-[(trans-4-methylcyclohexyl) methyl]-8-[4-(1-methylethyl)pyridin-2-yl]-7h-purine-2-carboxylic acid (racemate)
CID 90318168
N-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine
CID 18474727
8-[[(3R,4S)-3-fluoropiperidin-4-yl]methyl]-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinoline
CID 71055004
8-[2-[(3S,4R)-3-fluoropiperidin-4-yl]ethyl]-2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]quinoline
CID 89546294
6-(1-Cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123577078
N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(2,2-difluoromorpholin-4-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
CID 155587559
N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(4,4-difluoropiperidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
CID 155587617
N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
CID 155587792
6-[[[6-[[6-Cyclopropyl-8-(3-fluorooxetan-3-yl)imidazo[1,2-a]pyridin-2-yl]methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine
CID 171089766

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen?
The IUPAC name of 4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen (CID 171089889) is 4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen.
What is the SMILES notation for 4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen?
The canonical SMILES for 4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen is CCc1ccc2nc(COc3cc(NCc4c(C)cc5c(N)nccc5c4C)nc(C(=O)O)n3)cn2c1.[H][H].
What is the InChIKey of 4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen?
The InChIKey is ZVUBBAUJSJQDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3.H2/c1-4-17-5-6-23-31-18(13-34(23)12-17)14-37-24-10-22(32-26(33-24)27(35)36)30-11-21-15(2)9-20-19(16(21)3)7-8-29-25(20)28;/h5-10,12-13H,4,11,14H2,1-3H3,(H2,28,29)(H,35,36)(H,30,32,33);1H.
What are the key properties of 4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen?
4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen has a molecular weight of 499.58 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen is sourced from PubChem (CID 171089889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).