4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid

C30H35N7O3S — CID 118139595

IUPAC4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-c2ccnc(Nc3cnn(C4CCC(C(=O)O)CC4)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C30H35N7O3S/c1-18-13-20(5-6-21(18)14-32-26(38)25-16-33-28(41-25)30(2,3)4)24-11-12-31-29(36-24)35-22-15-34-37(17-22)23-9-7-19(8-10-23)27(39)40/h5-6,11-13,15-17,19,23H,7-10,14H2,1-4H3,(H,32,38)(H,39,40)(H,31,35,36)
InChIKeyWBQHBRDAJPCVIM-UHFFFAOYSA-N
MW573.72 g/mol
LogP5.89
Rot. Bonds8

About 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118139595) has the molecular formula C30H35N7O3S and a molecular weight of 573.72 g/mol. Its IUPAC name is 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID118139595
Molecular FormulaC30H35N7O3S
Molecular Weight573.72 g/mol
Exact Mass573.25
IUPAC Name4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-c2ccnc(Nc3cnn(C4CCC(C(=O)O)CC4)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C30H35N7O3S/c1-18-13-20(5-6-21(18)14-32-26(38)25-16-33-28(41-25)30(2,3)4)24-11-12-31-29(36-24)35-22-15-34-37(17-22)23-9-7-19(8-10-23)27(39)40/h5-6,11-13,15-17,19,23H,7-10,14H2,1-4H3,(H,32,38)(H,39,40)(H,31,35,36)
InChIKeyWBQHBRDAJPCVIM-UHFFFAOYSA-N
XLogP5.89
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 118139595) is 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid is Cc1cc(-c2ccnc(Nc3cnn(C4CCC(C(=O)O)CC4)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is WBQHBRDAJPCVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3S/c1-18-13-20(5-6-21(18)14-32-26(38)25-16-33-28(41-25)30(2,3)4)24-11-12-31-29(36-24)35-22-15-34-37(17-22)23-9-7-19(8-10-23)27(39)40/h5-6,11-13,15-17,19,23H,7-10,14H2,1-4H3,(H,32,38)(H,39,40)(H,31,35,36).
What are the key properties of 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 573.72 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118139595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).