2-[3-(methylsulfanylamino)phenyl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine

C22H26N6OS — CID 143437669

IUPAC2-[3-(methylsulfanylamino)phenyl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
SMILESCSNc1cccc(-c2nc(NCCc3cccnc3)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C22H26N6OS/c1-30-27-19-6-2-5-18(14-19)22-25-20(24-9-7-17-4-3-8-23-16-17)15-21(26-22)28-10-12-29-13-11-28/h2-6,8,14-16,27H,7,9-13H2,1H3,(H,24,25,26)
InChIKeyGSAXJEXYSLZVQS-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.72
Rot. Bonds8

About 2-[3-(methylsulfanylamino)phenyl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine

2-[3-(methylsulfanylamino)phenyl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine (PubChem CID 143437669) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 2-[3-(methylsulfanylamino)phenyl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-(methylsulfanylamino)phenyl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
PubChem CID143437669
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name2-[3-(methylsulfanylamino)phenyl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
SMILESCSNc1cccc(-c2nc(NCCc3cccnc3)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C22H26N6OS/c1-30-27-19-6-2-5-18(14-19)22-25-20(24-9-7-17-4-3-8-23-16-17)15-21(26-22)28-10-12-29-13-11-28/h2-6,8,14-16,27H,7,9-13H2,1H3,(H,24,25,26)
InChIKeyGSAXJEXYSLZVQS-UHFFFAOYSA-N
XLogP3.72
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880538
N-[3-[2-morpholin-4-yl-6-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]phenyl]methanesulfonamide
CID 53318702
N-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]phenyl]-3-pyridin-3-ylpropanamide
CID 69247920
2-morpholin-4-yl-6-phenyl-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 112935500
6-methyl-2-(3-nitrophenyl)-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 47053519
4-chloro-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-1,3,5-triazin-2-amine
CID 58508232
N-[(2-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880506
4-chloro-6-morpholin-4-yl-N-(3-pyridin-3-ylphenyl)pyrimidin-2-amine
CID 59333833
N-[2-(4-methoxyphenyl)ethyl]-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112879966
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 122294216
6-methyl-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 112912257
6-morpholin-4-yl-N-(2-phenylethyl)pyrimidin-4-amine
CID 112857039

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylsulfanylamino)phenyl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine?
The IUPAC name of 2-[3-(methylsulfanylamino)phenyl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine (CID 143437669) is 2-[3-(methylsulfanylamino)phenyl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[3-(methylsulfanylamino)phenyl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[3-(methylsulfanylamino)phenyl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine is CSNc1cccc(-c2nc(NCCc3cccnc3)cc(N3CCOCC3)n2)c1.
What is the InChIKey of 2-[3-(methylsulfanylamino)phenyl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine?
The InChIKey is GSAXJEXYSLZVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-30-27-19-6-2-5-18(14-19)22-25-20(24-9-7-17-4-3-8-23-16-17)15-21(26-22)28-10-12-29-13-11-28/h2-6,8,14-16,27H,7,9-13H2,1H3,(H,24,25,26).
What are the key properties of 2-[3-(methylsulfanylamino)phenyl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine?
2-[3-(methylsulfanylamino)phenyl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine has a molecular weight of 422.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylsulfanylamino)phenyl]-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine is sourced from PubChem (CID 143437669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).