[3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone

C23H25ClN6O2 — CID 123428572

IUPAC[3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCc1ncnc(NC(C)c2cc3cccc(Cl)c3c(C(=O)N3C4CCC3COC4)n2)c1N
InChIInChI=1S/C23H25ClN6O2/c1-12(28-22-20(25)13(2)26-11-27-22)18-8-14-4-3-5-17(24)19(14)21(29-18)23(31)30-15-6-7-16(30)10-32-9-15/h3-5,8,11-12,15-16H,6-7,9-10,25H2,1-2H3,(H,26,27,28)
InChIKeyAJWHDYDXTCZURR-UHFFFAOYSA-N
MW452.95 g/mol
LogP3.75
Rot. Bonds4

About [3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone

[3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 123428572) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is [3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name[3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID123428572
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Name[3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCc1ncnc(NC(C)c2cc3cccc(Cl)c3c(C(=O)N3C4CCC3COC4)n2)c1N
InChIInChI=1S/C23H25ClN6O2/c1-12(28-22-20(25)13(2)26-11-27-22)18-8-14-4-3-5-17(24)19(14)21(29-18)23(31)30-15-6-7-16(30)10-32-9-15/h3-5,8,11-12,15-16H,6-7,9-10,25H2,1-2H3,(H,26,27,28)
InChIKeyAJWHDYDXTCZURR-UHFFFAOYSA-N
XLogP3.75
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone with MolForge

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Related Compounds

[1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 69097747
[8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
CID 69097751
8-chloro-N-(oxan-4-ylmethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide
CID 69097761
N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 158680707
4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 157175122
3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide
CID 89418287
N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 78032857
N-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine
CID 90916368
2-amino-4-[1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethylamino]-N-ethenylpyrimidine-5-carboxamide
CID 123731769
N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76512557
N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine
CID 57329936
N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57329864

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of [3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 123428572) is [3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for [3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for [3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is Cc1ncnc(NC(C)c2cc3cccc(Cl)c3c(C(=O)N3C4CCC3COC4)n2)c1N.
What is the InChIKey of [3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is AJWHDYDXTCZURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-12(28-22-20(25)13(2)26-11-27-22)18-8-14-4-3-5-17(24)19(14)21(29-18)23(31)30-15-6-7-16(30)10-32-9-15/h3-5,8,11-12,15-16H,6-7,9-10,25H2,1-2H3,(H,26,27,28).
What are the key properties of [3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
[3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 452.95 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 123428572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).