[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone

C52H52N18O4 — CID 157378114

IUPAC[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(-c3cnn(C)c3)c2c(C(=O)N2C3CCC2COC3)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(-c3cnn(C)c3)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C27H27N9O2.C25H25N9O2/c1-15(33-26-24-25(29-13-28-24)30-14-31-26)21-8-16-4-3-5-20(17-9-32-35(2)10-17)22(16)23(34-21)27(37)36-18-6-7-19(36)12-38-11-18;1-15(31-24-22-23(27-13-26-22)28-14-29-24)19-10-16-4-3-5-18(17-11-30-33(2)12-17)20(16)21(32-19)25(35)34-6-8-36-9-7-34/h3-5,8-10,13-15,18-19H,6-7,11-12H2,1-2H3,(H2,28,29,30,31,33);3-5,10-15H,6-9H2,1-2H3,(H2,26,27,28,29,31)/t15-,18?,19?;15-/m00/s1
InChIKeyBKNZVNOWAJLLQG-GYAMHLMKSA-N
MW993.11 g/mol
LogP6.43
Rot. Bonds10

About [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone

[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 157378114) has the molecular formula C52H52N18O4 and a molecular weight of 993.11 g/mol. Its IUPAC name is [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID157378114
Molecular FormulaC52H52N18O4
Molecular Weight993.11 g/mol
Exact Mass992.44
IUPAC Name[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(-c3cnn(C)c3)c2c(C(=O)N2C3CCC2COC3)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(-c3cnn(C)c3)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C27H27N9O2.C25H25N9O2/c1-15(33-26-24-25(29-13-28-24)30-14-31-26)21-8-16-4-3-5-20(17-9-32-35(2)10-17)22(16)23(34-21)27(37)36-18-6-7-19(36)12-38-11-18;1-15(31-24-22-23(27-13-26-22)28-14-29-24)19-10-16-4-3-5-18(17-11-30-33(2)12-17)20(16)21(32-19)25(35)34-6-8-36-9-7-34/h3-5,8-10,13-15,18-19H,6-7,11-12H2,1-2H3,(H2,28,29,30,31,33);3-5,10-15H,6-9H2,1-2H3,(H2,26,27,28,29,31)/t15-,18?,19?;15-/m00/s1
InChIKeyBKNZVNOWAJLLQG-GYAMHLMKSA-N
XLogP6.43
TPSA253.48 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.11
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 118336712
3-[7-(difluoromethyl)-6-[1-[2-[[3-[6-[1-methyl-5-[[4-[2-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrazol-1-yl]methyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)indazole-5-carbonyl]amino]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)indazole-5-carboxamide
CID 132181733
N-[5-[7-[2-fluoro-5-[5-methyl-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3,4-dihydrocyclohepta[d]imidazol-8-yl]phenyl]-3-[7-(4-fluorophenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 145252871
1-[2-(4-fluoro-3,5-dimethylphenyl)-5-[5-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-[1-(2-methoxyethyl)indazol-5-yl]imidazol-2-one
CID 155768192
[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 157102078
azepan-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone;bis(piperidin-1-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone)
CID 157162758
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide;5-[5-[(dimethylamino)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide;N-(2-methylpyrimidin-5-yl)-5-(5-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide;N-(2-methylpyrimidin-5-yl)-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide;N-(2-methylpyrimidin-5-yl)-5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 157470632
2-cyclobutyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-(3-fluoro-5-propan-2-yl-2-pyridinyl)morpholine;3-fluoro-5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-5-propan-2-yl-2-pyridinyl)morpholine;1-methyl-4-(5-propan-2-ylpyrimidin-2-yl)-3H-indol-2-one;1-methyl-5-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-yl-1,3-dihydroindol-2-one;1-(3-propan-2-ylindol-1-yl)ethanone;5-propan-2-yl-2-pyridazin-4-ylpyrimidine;4-(6-propan-2-yl-3-pyridinyl)-1,3-dihydroindol-2-one;4-(5-propan-2-ylpyrimidin-2-yl)-1H-pyridin-2-one;4-propan-2-yl-1H-pyrrolo[2,3-c]pyridine
CID 157617411
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-5-(5-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide;N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide;N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 157944867
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide;5-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide;5-(5-morpholin-4-yl-3-pyridinyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 158478552
N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-[8-[2-(3H-pyrrol-2-yl)morpholin-4-yl]imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 160418566
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopentyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide
CID 161468765

Frequently Asked Questions

What is the IUPAC name of [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 157378114) is [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(-c3cnn(C)c3)c2c(C(=O)N2C3CCC2COC3)n1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(-c3cnn(C)c3)c2c(C(=O)N2CCOCC2)n1.
What is the InChIKey of [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is BKNZVNOWAJLLQG-GYAMHLMKSA-N. The full InChI is InChI=1S/C27H27N9O2.C25H25N9O2/c1-15(33-26-24-25(29-13-28-24)30-14-31-26)21-8-16-4-3-5-20(17-9-32-35(2)10-17)22(16)23(34-21)27(37)36-18-6-7-19(36)12-38-11-18;1-15(31-24-22-23(27-13-26-22)28-14-29-24)19-10-16-4-3-5-18(17-11-30-33(2)12-17)20(16)21(32-19)25(35)34-6-8-36-9-7-34/h3-5,8-10,13-15,18-19H,6-7,11-12H2,1-2H3,(H2,28,29,30,31,33);3-5,10-15H,6-9H2,1-2H3,(H2,26,27,28,29,31)/t15-,18?,19?;15-/m00/s1.
What are the key properties of [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 993.11 g/mol, XLogP of 6.43, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 157378114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).