N-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide

C23H28N6O6 — CID 162346629

IUPACN-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide
SMILESCOc1c(OC[C@@H](O)CN2CCOCC2)ccc2c(=O)n(C)c(NC(=O)c3cncnc3)c(N)c12
InChIInChI=1S/C23H28N6O6/c1-28-21(27-22(31)14-9-25-13-26-10-14)19(24)18-16(23(28)32)3-4-17(20(18)33-2)35-12-15(30)11-29-5-7-34-8-6-29/h3-4,9-10,13,15,30H,5-8,11-12,24H2,1-2H3,(H,27,31)/t15-/m0/s1
InChIKeyYYTWTEMVEXUFHE-HNNXBMFYSA-N
MW484.51 g/mol
LogP0.24
Rot. Bonds8

About N-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide

N-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide (PubChem CID 162346629) has the molecular formula C23H28N6O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is N-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide
PubChem CID162346629
Molecular FormulaC23H28N6O6
Molecular Weight484.51 g/mol
Exact Mass484.21
IUPAC NameN-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide
SMILESCOc1c(OC[C@@H](O)CN2CCOCC2)ccc2c(=O)n(C)c(NC(=O)c3cncnc3)c(N)c12
InChIInChI=1S/C23H28N6O6/c1-28-21(27-22(31)14-9-25-13-26-10-14)19(24)18-16(23(28)32)3-4-17(20(18)33-2)35-12-15(30)11-29-5-7-34-8-6-29/h3-4,9-10,13,15,30H,5-8,11-12,24H2,1-2H3,(H,27,31)/t15-/m0/s1
InChIKeyYYTWTEMVEXUFHE-HNNXBMFYSA-N
XLogP0.24
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide
CID 154973837
2-amino-N-[5-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide
CID 154973696
(2-hydroxy-3-morpholin-4-ylpropyl) pyrimidine-5-carboxylate
CID 141018164
2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide
CID 166812166
N-[5-amino-8-methoxy-3-methyl-7-(2-morpholin-4-yl-2-oxoethoxy)-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
CID 162346605
2-amino-N-[8-methoxy-3-methyl-7-(3-morpholin-4-ylpropyl)-2,4-dioxoquinazolin-1-yl]pyrimidine-5-carboxamide
CID 154963220
2-amino-N-[8-methoxy-3-methyl-7-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
CID 162701360
methyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]benzoate
CID 754353
(2R)-1-[(7-methoxy-2,3-dihydroimidazo[1,2-c]quinazolin-8-yl)oxy]-3-morpholin-4-ylpropan-2-ol
CID 151829490
2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
CID 154963229
5-amino-N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrazine-2-carboxamide
CID 162701391
2-amino-N-[8-methoxy-3-methyl-7-[2-[(2R)-4-methylmorpholin-2-yl]ethoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
CID 162701405

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide (CID 162346629) is N-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide is COc1c(OC[C@@H](O)CN2CCOCC2)ccc2c(=O)n(C)c(NC(=O)c3cncnc3)c(N)c12.
What is the InChIKey of N-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is YYTWTEMVEXUFHE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N6O6/c1-28-21(27-22(31)14-9-25-13-26-10-14)19(24)18-16(23(28)32)3-4-17(20(18)33-2)35-12-15(30)11-29-5-7-34-8-6-29/h3-4,9-10,13,15,30H,5-8,11-12,24H2,1-2H3,(H,27,31)/t15-/m0/s1.
What are the key properties of N-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide?
N-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 484.51 g/mol, XLogP of 0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 162346629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).