3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide

C23H24IN7O2 — CID 89418287

IUPAC3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cc2cccc(CI)c2c(C(=O)NC2CCOCC2)n1
InChIInChI=1S/C23H24IN7O2/c1-13(29-22-17(11-25)21(26)27-12-28-22)18-9-14-3-2-4-15(10-24)19(14)20(31-18)23(32)30-16-5-7-33-8-6-16/h2-4,9,12-13,16H,5-8,10H2,1H3,(H,30,32)(H3,26,27,28,29)/t13-/m0/s1
InChIKeyURDPTFXCGVFVAU-ZDUSSCGKSA-N
MW557.40 g/mol
LogP3.50
Rot. Bonds6

About 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide

3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide (PubChem CID 89418287) has the molecular formula C23H24IN7O2 and a molecular weight of 557.40 g/mol. Its IUPAC name is 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide.

Molecular Properties

Compound Name3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide
PubChem CID89418287
Molecular FormulaC23H24IN7O2
Molecular Weight557.40 g/mol
Exact Mass557.10
IUPAC Name3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cc2cccc(CI)c2c(C(=O)NC2CCOCC2)n1
InChIInChI=1S/C23H24IN7O2/c1-13(29-22-17(11-25)21(26)27-12-28-22)18-9-14-3-2-4-15(10-24)19(14)20(31-18)23(32)30-16-5-7-33-8-6-16/h2-4,9,12-13,16H,5-8,10H2,1H3,(H,30,32)(H3,26,27,28,29)/t13-/m0/s1
InChIKeyURDPTFXCGVFVAU-ZDUSSCGKSA-N
XLogP3.50
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.40
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(oxan-4-yl)-1,4-dihydroisoquinoline-1-carboxamide
CID 123413199
8-chloro-N-(oxan-4-ylmethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide
CID 69097761
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-[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
2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 89418305
1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-cyclohexylurea
CID 118571386
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 170069130
[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
4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90344682
4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 78321887
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide
CID 56591736

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide?
The IUPAC name of 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide (CID 89418287) is 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide.
What is the SMILES notation for 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide?
The canonical SMILES for 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide is C[C@H](Nc1ncnc(N)c1C#N)c1cc2cccc(CI)c2c(C(=O)NC2CCOCC2)n1.
What is the InChIKey of 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide?
The InChIKey is URDPTFXCGVFVAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H24IN7O2/c1-13(29-22-17(11-25)21(26)27-12-28-22)18-9-14-3-2-4-15(10-24)19(14)20(31-18)23(32)30-16-5-7-33-8-6-16/h2-4,9,12-13,16H,5-8,10H2,1H3,(H,30,32)(H3,26,27,28,29)/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide?
3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide has a molecular weight of 557.40 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide is sourced from PubChem (CID 89418287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).