[2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate

C26H35N7O4 — CID 24936418

About [2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate

[2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate (PubChem CID 24936418) has the molecular formula C26H35N7O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is [2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate.

Molecular Properties

• Compound Name: [2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate
• PubChem CID: 24936418
• Molecular Formula: C26H35N7O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.28
• IUPAC Name: [2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate
• SMILES: CC1(C)CC(=O)c2c(CC3CC3)nn(-c3ncc(C(N)=O)c(NC4CCCCC4OC(=O)CN)n3)c2C1
• InChI: InChI=1S/C26H35N7O4/c1-26(2)10-18-22(19(34)11-26)17(9-14-7-8-14)32-33(18)25-29-13-15(23(28)36)24(31-25)30-16-5-3-4-6-20(16)37-21(35)12-27/h13-14,16,20H,3-12,27H2,1-2H3,(H2,28,36)(H,29,30,31)
• InChIKey: MJYQYLZFXSVYDD-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 168.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate?

The IUPAC name of [2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate (CID 24936418) is [2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate.

What is the SMILES notation for [2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate?

The canonical SMILES for [2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate is CC1(C)CC(=O)c2c(CC3CC3)nn(-c3ncc(C(N)=O)c(NC4CCCCC4OC(=O)CN)n3)c2C1.

What is the InChIKey of [2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate?

The InChIKey is MJYQYLZFXSVYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O4/c1-26(2)10-18-22(19(34)11-26)17(9-14-7-8-14)32-33(18)25-29-13-15(23(28)36)24(31-25)30-16-5-3-4-6-20(16)37-21(35)12-27/h13-14,16,20H,3-12,27H2,1-2H3,(H2,28,36)(H,29,30,31).

What are the key properties of [2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate?

[2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate has a molecular weight of 509.61 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-carbamoyl-2-[3-(cyclopropylmethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]pyrimidin-4-yl]amino]cyclohexyl] 2-aminoacetate is sourced from PubChem (CID 24936418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).