N-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide

C22H33N7O4S — CID 122526711

IUPACN-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide
SMILESCCCCCCCC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CCOCC3)nc2OC)n1
InChIInChI=1S/C22H33N7O4S/c1-4-5-6-7-8-9-17(30)25-16-14-15(23)24-22(26-16)34-18-19(31-2)27-21(28-20(18)32-3)29-10-12-33-13-11-29/h14H,4-13H2,1-3H3,(H3,23,24,25,26,30)
InChIKeyATLBIPKQBZDHHW-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.15
Rot. Bonds12

About N-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide

N-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide (PubChem CID 122526711) has the molecular formula C22H33N7O4S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide.

Molecular Properties

Compound NameN-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide
PubChem CID122526711
Molecular FormulaC22H33N7O4S
Molecular Weight491.62 g/mol
Exact Mass491.23
IUPAC NameN-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide
SMILESCCCCCCCC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CCOCC3)nc2OC)n1
InChIInChI=1S/C22H33N7O4S/c1-4-5-6-7-8-9-17(30)25-16-14-15(23)24-22(26-16)34-18-19(31-2)27-21(28-20(18)32-3)29-10-12-33-13-11-29/h14H,4-13H2,1-3H3,(H3,23,24,25,26,30)
InChIKeyATLBIPKQBZDHHW-UHFFFAOYSA-N
XLogP3.15
TPSA137.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[6-acetamido-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]acetamide
CID 122526682
N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide
CID 154078921
2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate
CID 88980495
N-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide
CID 66973895
N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N'-methyloctanehydrazide
CID 5297351
N-[6-(4-aminopiperidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hexadecanamide
CID 68579829
N-(2,6-dimethyl-4-morpholin-4-ylphenyl)octanamide
CID 11508231
3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline
CID 122526454
N-(2-methoxy-5-morpholin-4-ylphenyl)pentanamide
CID 110359739
N-[2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 87221806
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
CID 43027638
N-(4-morpholin-4-ylphenyl)pentanamide
CID 2765048

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide?
The IUPAC name of N-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide (CID 122526711) is N-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide.
What is the SMILES notation for N-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide?
The canonical SMILES for N-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide is CCCCCCCC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CCOCC3)nc2OC)n1.
What is the InChIKey of N-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide?
The InChIKey is ATLBIPKQBZDHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O4S/c1-4-5-6-7-8-9-17(30)25-16-14-15(23)24-22(26-16)34-18-19(31-2)27-21(28-20(18)32-3)29-10-12-33-13-11-29/h14H,4-13H2,1-3H3,(H3,23,24,25,26,30).
What are the key properties of N-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide?
N-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide has a molecular weight of 491.62 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide is sourced from PubChem (CID 122526711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).