2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide

C22H27ClN6O2S — CID 126513506

IUPAC2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide
SMILESCC(NCOCc1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cccc(C(C)(C)C)c2)s1
InChIInChI=1S/C22H27ClN6O2S/c1-13(28-12-31-10-16-18(23)19(24)27-11-26-16)21-25-9-17(32-21)20(30)29-15-7-5-6-14(8-15)22(2,3)4/h5-9,11,13,28H,10,12H2,1-4H3,(H,29,30)(H2,24,26,27)
InChIKeyXPFCYEWZGWQNAZ-UHFFFAOYSA-N
MW475.02 g/mol
LogP4.54
Rot. Bonds8

About 2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide

2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 126513506) has the molecular formula C22H27ClN6O2S and a molecular weight of 475.02 g/mol. Its IUPAC name is 2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID126513506
Molecular FormulaC22H27ClN6O2S
Molecular Weight475.02 g/mol
Exact Mass474.16
IUPAC Name2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide
SMILESCC(NCOCc1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cccc(C(C)(C)C)c2)s1
InChIInChI=1S/C22H27ClN6O2S/c1-13(28-12-31-10-16-18(23)19(24)27-11-26-16)21-25-9-17(32-21)20(30)29-15-7-5-6-14(8-15)22(2,3)4/h5-9,11,13,28H,10,12H2,1-4H3,(H,29,30)(H2,24,26,27)
InChIKeyXPFCYEWZGWQNAZ-UHFFFAOYSA-N
XLogP4.54
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.02
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 139564845
2-amino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 141271063
2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 148966005
N-(3-anilinophenyl)-2-[(1S)-1-hydroxyethyl]-1,3-thiazole-5-carboxamide
CID 124877056
benzyl N-[1-[5-[(6-tert-butylpyrimidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane
CID 91388143
2-[1-[[[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-hydroxymethyl]amino]ethyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 153258314
2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 89436909
2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 153032585
1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
CID 67992144
4-amino-N-(3-chlorophenyl)-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116668436
2-[1-(3-chloroanilino)ethyl]-N-[3-cyclopentyl-1-[(2-methyl-4-pyridinyl)amino]-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide
CID 174229007
3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 147166864

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide (CID 126513506) is 2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide is CC(NCOCc1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cccc(C(C)(C)C)c2)s1.
What is the InChIKey of 2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is XPFCYEWZGWQNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2S/c1-13(28-12-31-10-16-18(23)19(24)27-11-26-16)21-25-9-17(32-21)20(30)29-15-7-5-6-14(8-15)22(2,3)4/h5-9,11,13,28H,10,12H2,1-4H3,(H,29,30)(H2,24,26,27).
What are the key properties of 2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide?
2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 475.02 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-amino-5-chloropyrimidin-4-yl)methoxymethylamino]ethyl]-N-(3-tert-butylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126513506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).