[2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol

C25H31N7O2S — CID 135294488

About [2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol

[2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol (PubChem CID 135294488) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is [2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol.

Molecular Properties

• Compound Name: [2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol
• PubChem CID: 135294488
• Molecular Formula: C25H31N7O2S
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.23
• IUPAC Name: [2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol
• SMILES: Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNCc1nc(C(C)(C)C)sc1C(O)O
• InChI: InChI=1S/C25H31N7O2S/c1-15-10-16(19-8-9-27-24(31-19)29-18-12-28-32(5)14-18)6-7-17(15)11-26-13-20-21(22(33)34)35-23(30-20)25(2,3)4/h6-10,12,14,22,26,33-34H,11,13H2,1-5H3,(H,27,29,31)
• InChIKey: IKQSCWUYPVSPGJ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 121.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol?

The IUPAC name of [2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol (CID 135294488) is [2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol.

What is the SMILES notation for [2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol?

The canonical SMILES for [2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNCc1nc(C(C)(C)C)sc1C(O)O.

What is the InChIKey of [2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol?

The InChIKey is IKQSCWUYPVSPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-15-10-16(19-8-9-27-24(31-19)29-18-12-28-32(5)14-18)6-7-17(15)11-26-13-20-21(22(33)34)35-23(30-20)25(2,3)4/h6-10,12,14,22,26,33-34H,11,13H2,1-5H3,(H,27,29,31).

What are the key properties of [2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol?

[2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol has a molecular weight of 493.64 g/mol, XLogP of 3.96, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol is sourced from PubChem (CID 135294488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).