2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide

C21H21ClN6O2 — CID 123731769

IUPAC2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide
SMILESC=CNC(=O)c1cnc(N)nc1NC(C)c1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C21H21ClN6O2/c1-3-24-19(29)14-10-25-21(23)27-18(14)26-11(2)16-9-12-5-4-6-15(22)17(12)20(30)28(16)13-7-8-13/h3-6,9-11,13H,1,7-8H2,2H3,(H,24,29)(H3,23,25,26,27)
InChIKeyHCXHZXXTSGMBOT-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.41
Rot. Bonds6

About 2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide

2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide (PubChem CID 123731769) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide
PubChem CID123731769
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide
SMILESC=CNC(=O)c1cnc(N)nc1NC(C)c1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C21H21ClN6O2/c1-3-24-19(29)14-10-25-21(23)27-18(14)26-11(2)16-9-12-5-4-6-15(22)17(12)20(30)28(16)13-7-8-13/h3-6,9-11,13H,1,7-8H2,2H3,(H,24,29)(H3,23,25,26,27)
InChIKeyHCXHZXXTSGMBOT-UHFFFAOYSA-N
XLogP3.41
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide with MolForge

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Related Compounds

2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71291792
3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 78060326
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one
CID 123509764
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one
CID 123158782
2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 159878129
2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 89418305
2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71276129
2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047180
2-amino-4-[1-(2-benzyl-8-chloro-1-oxoisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047162
2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047137
8-chloro-3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 158903302
2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78051639

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide?
The IUPAC name of 2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide (CID 123731769) is 2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide is C=CNC(=O)c1cnc(N)nc1NC(C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.
What is the InChIKey of 2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide?
The InChIKey is HCXHZXXTSGMBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-3-24-19(29)14-10-25-21(23)27-18(14)26-11(2)16-9-12-5-4-6-15(22)17(12)20(30)28(16)13-7-8-13/h3-6,9-11,13H,1,7-8H2,2H3,(H,24,29)(H3,23,25,26,27).
What are the key properties of 2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide?
2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide has a molecular weight of 424.89 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide is sourced from PubChem (CID 123731769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).