N-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide

C22H26N6OS — CID 92560515

IUPACN-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1cccc([C@H](Cc2cc(N(C)C)nc(C3CC3)n2)NC(=O)c2snnc2C)c1
InChIInChI=1S/C22H26N6OS/c1-13-6-5-7-16(10-13)18(24-22(29)20-14(2)26-27-30-20)11-17-12-19(28(3)4)25-21(23-17)15-8-9-15/h5-7,10,12,15,18H,8-9,11H2,1-4H3,(H,24,29)/t18-/m0/s1
InChIKeyZYFCFTUWUFUCGX-SFHVURJKSA-N
MW422.56 g/mol
LogP3.60
Rot. Bonds7

About N-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide

N-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 92560515) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is N-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide
PubChem CID92560515
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC NameN-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1cccc([C@H](Cc2cc(N(C)C)nc(C3CC3)n2)NC(=O)c2snnc2C)c1
InChIInChI=1S/C22H26N6OS/c1-13-6-5-7-16(10-13)18(24-22(29)20-14(2)26-27-30-20)11-17-12-19(28(3)4)25-21(23-17)15-8-9-15/h5-7,10,12,15,18H,8-9,11H2,1-4H3,(H,24,29)/t18-/m0/s1
InChIKeyZYFCFTUWUFUCGX-SFHVURJKSA-N
XLogP3.60
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 110243936
N-[2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 110225630
N-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-phenylethyl]propanamide
CID 92585527
N-[2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-phenylethyl]-2-methoxyacetamide
CID 110225613
N-[2-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 110225631
N-[(1R)-2-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-2-pyrrolidin-1-ylacetamide
CID 92560528
4-methyl-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]thiadiazole-5-carboxamide
CID 124876032
N-[(1S)-1,2-diphenylethyl]-4-ethylthiadiazole-5-carboxamide
CID 96996379
4-ethyl-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]thiadiazole-5-carboxamide
CID 136907963
N-[(1S)-2-[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]-1-phenylethyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 92610348
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methylthiadiazole-5-carboxamide
CID 122287247
[1-(3-methylphenyl)-2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea;hydrochloride
CID 120960084

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide (CID 92560515) is N-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide is Cc1cccc([C@H](Cc2cc(N(C)C)nc(C3CC3)n2)NC(=O)c2snnc2C)c1.
What is the InChIKey of N-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is ZYFCFTUWUFUCGX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-13-6-5-7-16(10-13)18(24-22(29)20-14(2)26-27-30-20)11-17-12-19(28(3)4)25-21(23-17)15-8-9-15/h5-7,10,12,15,18H,8-9,11H2,1-4H3,(H,24,29)/t18-/m0/s1.
What are the key properties of N-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide?
N-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 422.56 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[2-cyclopropyl-6-(dimethylamino)pyrimidin-4-yl]-1-(3-methylphenyl)ethyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 92560515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).