2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;[2-methyl-4-[2-[(1-methylpyrazol-1-ium-4-ylidene)amino]pyrimidin-4-yl]phenyl]methanamine;hydrochloride

C49H57ClN13O3S2+ — CID 158122065

IUPAC2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;[2-methyl-4-[2-[(1-methylpyrazol-1-ium-4-ylidene)amino]pyrimidin-4-yl]phenyl]methanamine;hydrochloride
SMILESCC(C)(C)c1ncc(C(=O)O)s1.Cc1cc(-c2ccnc(N=C3C=N[N+](C)=C3)n2)ccc1CN.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cl
InChIInChI=1S/C25H28N6OS.C16H17N6.C8H11NO2S.ClH/c1-16-12-18(20-10-11-26-24(30-20)29-19-13-28-31(5)15-19)7-6-17(16)8-9-21(32)22-14-27-23(33-22)25(2,3)4;1-11-7-12(3-4-13(11)8-17)15-5-6-18-16(21-15)20-14-9-19-22(2)10-14;1-8(2,3)7-9-4-5(12-7)6(10)11;/h6-7,10-15H,8-9H2,1-5H3,(H,26,29,30);3-7,9-10H,8,17H2,1-2H3;4H,1-3H3,(H,10,11);1H/q;+1;;
InChIKeyNXHPEIQBYHQFKI-UHFFFAOYSA-N
MW975.67 g/mol
LogP9.75
Rot. Bonds11

About 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;[2-methyl-4-[2-[(1-methylpyrazol-1-ium-4-ylidene)amino]pyrimidin-4-yl]phenyl]methanamine;hydrochloride

2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;[2-methyl-4-[2-[(1-methylpyrazol-1-ium-4-ylidene)amino]pyrimidin-4-yl]phenyl]methanamine;hydrochloride (PubChem CID 158122065) has the molecular formula C49H57ClN13O3S2+ and a molecular weight of 975.67 g/mol. Its IUPAC name is 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;[2-methyl-4-[2-[(1-methylpyrazol-1-ium-4-ylidene)amino]pyrimidin-4-yl]phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;[2-methyl-4-[2-[(1-methylpyrazol-1-ium-4-ylidene)amino]pyrimidin-4-yl]phenyl]methanamine;hydrochloride
PubChem CID158122065
Molecular FormulaC49H57ClN13O3S2+
Molecular Weight975.67 g/mol
Exact Mass974.38
IUPAC Name2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;[2-methyl-4-[2-[(1-methylpyrazol-1-ium-4-ylidene)amino]pyrimidin-4-yl]phenyl]methanamine;hydrochloride
SMILESCC(C)(C)c1ncc(C(=O)O)s1.Cc1cc(-c2ccnc(N=C3C=N[N+](C)=C3)n2)ccc1CN.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cl
InChIInChI=1S/C25H28N6OS.C16H17N6.C8H11NO2S.ClH/c1-16-12-18(20-10-11-26-24(30-20)29-19-13-28-31(5)15-19)7-6-17(16)8-9-21(32)22-14-27-23(33-22)25(2,3)4;1-11-7-12(3-4-13(11)8-17)15-5-6-18-16(21-15)20-14-9-19-22(2)10-14;1-8(2,3)7-9-4-5(12-7)6(10)11;/h6-7,10-15H,8-9H2,1-5H3,(H,26,29,30);3-7,9-10H,8,17H2,1-2H3;4H,1-3H3,(H,10,11);1H/q;+1;;
InChIKeyNXHPEIQBYHQFKI-UHFFFAOYSA-N
XLogP9.75
TPSA215.31 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.67
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;[2-methyl-4-[2-[(1-methylpyrazol-1-ium-4-ylidene)amino]pyrimidin-4-yl]phenyl]methanamine;hydrochloride?
The IUPAC name of 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;[2-methyl-4-[2-[(1-methylpyrazol-1-ium-4-ylidene)amino]pyrimidin-4-yl]phenyl]methanamine;hydrochloride (CID 158122065) is 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;[2-methyl-4-[2-[(1-methylpyrazol-1-ium-4-ylidene)amino]pyrimidin-4-yl]phenyl]methanamine;hydrochloride.
What is the SMILES notation for 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;[2-methyl-4-[2-[(1-methylpyrazol-1-ium-4-ylidene)amino]pyrimidin-4-yl]phenyl]methanamine;hydrochloride?
The canonical SMILES for 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;[2-methyl-4-[2-[(1-methylpyrazol-1-ium-4-ylidene)amino]pyrimidin-4-yl]phenyl]methanamine;hydrochloride is CC(C)(C)c1ncc(C(=O)O)s1.Cc1cc(-c2ccnc(N=C3C=N[N+](C)=C3)n2)ccc1CN.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cl.
What is the InChIKey of 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;[2-methyl-4-[2-[(1-methylpyrazol-1-ium-4-ylidene)amino]pyrimidin-4-yl]phenyl]methanamine;hydrochloride?
The InChIKey is NXHPEIQBYHQFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS.C16H17N6.C8H11NO2S.ClH/c1-16-12-18(20-10-11-26-24(30-20)29-19-13-28-31(5)15-19)7-6-17(16)8-9-21(32)22-14-27-23(33-22)25(2,3)4;1-11-7-12(3-4-13(11)8-17)15-5-6-18-16(21-15)20-14-9-19-22(2)10-14;1-8(2,3)7-9-4-5(12-7)6(10)11;/h6-7,10-15H,8-9H2,1-5H3,(H,26,29,30);3-7,9-10H,8,17H2,1-2H3;4H,1-3H3,(H,10,11);1H/q;+1;;.
What are the key properties of 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;[2-methyl-4-[2-[(1-methylpyrazol-1-ium-4-ylidene)amino]pyrimidin-4-yl]phenyl]methanamine;hydrochloride?
2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;[2-methyl-4-[2-[(1-methylpyrazol-1-ium-4-ylidene)amino]pyrimidin-4-yl]phenyl]methanamine;hydrochloride has a molecular weight of 975.67 g/mol, XLogP of 9.75, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;[2-methyl-4-[2-[(1-methylpyrazol-1-ium-4-ylidene)amino]pyrimidin-4-yl]phenyl]methanamine;hydrochloride is sourced from PubChem (CID 158122065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).