1-tert-butyl-N-[[4-[2-[[1-[4-[hydroxy(methoxy)methyl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide

C31H40N8O3 — CID 135294662

About 1-tert-butyl-N-[[4-[2-[[1-[4-[hydroxy(methoxy)methyl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide

1-tert-butyl-N-[[4-[2-[[1-[4-[hydroxy(methoxy)methyl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide (PubChem CID 135294662) has the molecular formula C31H40N8O3 and a molecular weight of 572.71 g/mol. Its IUPAC name is 1-tert-butyl-N-[[4-[2-[[1-[4-[hydroxy(methoxy)methyl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[[4-[2-[[1-[4-[hydroxy(methoxy)methyl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide
• PubChem CID: 135294662
• Molecular Formula: C31H40N8O3
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.32
• IUPAC Name: 1-tert-butyl-N-[[4-[2-[[1-[4-[hydroxy(methoxy)methyl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide
• SMILES: COC(O)C1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)c5cnn(C(C)(C)C)c5)c(C)c4)n3)cn2)CC1
• InChI: InChI=1S/C31H40N8O3/c1-20-14-22(6-7-23(20)15-33-28(40)24-16-35-39(18-24)31(2,3)4)27-12-13-32-30(37-27)36-25-17-34-38(19-25)26-10-8-21(9-11-26)29(41)42-5/h6-7,12-14,16-19,21,26,29,41H,8-11,15H2,1-5H3,(H,33,40)(H,32,36,37)
• InChIKey: JMMCINSJGDYOBC-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 132.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
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 1-tert-butyl-N-[[4-[2-[[1-[4-[hydroxy(methoxy)methyl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-N-[[4-[2-[[1-[4-[hydroxy(methoxy)methyl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide (CID 135294662) is 1-tert-butyl-N-[[4-[2-[[1-[4-[hydroxy(methoxy)methyl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[[4-[2-[[1-[4-[hydroxy(methoxy)methyl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[[4-[2-[[1-[4-[hydroxy(methoxy)methyl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide is COC(O)C1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)c5cnn(C(C)(C)C)c5)c(C)c4)n3)cn2)CC1.

What is the InChIKey of 1-tert-butyl-N-[[4-[2-[[1-[4-[hydroxy(methoxy)methyl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide?

The InChIKey is JMMCINSJGDYOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O3/c1-20-14-22(6-7-23(20)15-33-28(40)24-16-35-39(18-24)31(2,3)4)27-12-13-32-30(37-27)36-25-17-34-38(19-25)26-10-8-21(9-11-26)29(41)42-5/h6-7,12-14,16-19,21,26,29,41H,8-11,15H2,1-5H3,(H,33,40)(H,32,36,37).

What are the key properties of 1-tert-butyl-N-[[4-[2-[[1-[4-[hydroxy(methoxy)methyl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide?

1-tert-butyl-N-[[4-[2-[[1-[4-[hydroxy(methoxy)methyl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[[4-[2-[[1-[4-[hydroxy(methoxy)methyl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 135294662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).