4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate

C34H51BrClN7O5S — CID 144966502

About 4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate

4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate (PubChem CID 144966502) has the molecular formula C34H51BrClN7O5S and a molecular weight of 785.25 g/mol. Its IUPAC name is 4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate.

Molecular Properties

• Compound Name: 4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate
• PubChem CID: 144966502
• Molecular Formula: C34H51BrClN7O5S
• Molecular Weight: 785.25 g/mol
• Exact Mass: 783.25
• IUPAC Name: 4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate
• SMILES: CC.CCC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(C3CCNCC3)cc2OC2CC2)ncc1Cl.COC(=O)C(C)(C)Br
• InChI: InChI=1S/C27H36ClN7O3S.C5H9BrO2.C2H6/c1-5-17(3)39(36,37)26-23(15-35(4)34-26)31-25-21(28)14-30-27(33-25)32-22-12-16(2)20(18-8-10-29-11-9-18)13-24(22)38-19-6-7-19;1-5(2,6)4(7)8-3;1-2/h12-15,17-19,29H,5-11H2,1-4H3,(H2,30,31,32,33);1-3H3;1-2H3
• InChIKey: BTACKAUEODEJJT-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 149.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.25
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate?

The IUPAC name of 4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate (CID 144966502) is 4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate.

What is the SMILES notation for 4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate?

The canonical SMILES for 4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate is CC.CCC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(C3CCNCC3)cc2OC2CC2)ncc1Cl.COC(=O)C(C)(C)Br.

What is the InChIKey of 4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate?

The InChIKey is BTACKAUEODEJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN7O3S.C5H9BrO2.C2H6/c1-5-17(3)39(36,37)26-23(15-35(4)34-26)31-25-21(28)14-30-27(33-25)32-22-12-16(2)20(18-8-10-29-11-9-18)13-24(22)38-19-6-7-19;1-5(2,6)4(7)8-3;1-2/h12-15,17-19,29H,5-11H2,1-4H3,(H2,30,31,32,33);1-3H3;1-2H3.

What are the key properties of 4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate?

4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate has a molecular weight of 785.25 g/mol, XLogP of 7.60, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 144966502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).