6-chloro-N-methylpyridin-2-amine;2-methyl-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;5-(2-methylpyrimidin-5-yl)-1-(2-oxoethyl)indazole-3-carboxamide

C29H33ClN8O3 — CID 142496012

About 6-chloro-N-methylpyridin-2-amine;2-methyl-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;5-(2-methylpyrimidin-5-yl)-1-(2-oxoethyl)indazole-3-carboxamide

6-chloro-N-methylpyridin-2-amine;2-methyl-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;5-(2-methylpyrimidin-5-yl)-1-(2-oxoethyl)indazole-3-carboxamide (PubChem CID 142496012) has the molecular formula C29H33ClN8O3 and a molecular weight of 577.09 g/mol. Its IUPAC name is 6-chloro-N-methylpyridin-2-amine;2-methyl-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;5-(2-methylpyrimidin-5-yl)-1-(2-oxoethyl)indazole-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-methylpyridin-2-amine;2-methyl-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;5-(2-methylpyrimidin-5-yl)-1-(2-oxoethyl)indazole-3-carboxamide
• PubChem CID: 142496012
• Molecular Formula: C29H33ClN8O3
• Molecular Weight: 577.09 g/mol
• Exact Mass: 576.24
• IUPAC Name: 6-chloro-N-methylpyridin-2-amine;2-methyl-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;5-(2-methylpyrimidin-5-yl)-1-(2-oxoethyl)indazole-3-carboxamide
• SMILES: CN1C2CCC(C2)C1C=O.CNc1cccc(Cl)n1.Cc1ncc(-c2ccc3c(c2)c(C(N)=O)nn3CC=O)cn1
• InChI: InChI=1S/C15H13N5O2.C8H13NO.C6H7ClN2/c1-9-17-7-11(8-18-9)10-2-3-13-12(6-10)14(15(16)22)19-20(13)4-5-21;1-9-7-3-2-6(4-7)8(9)5-10;1-8-6-4-2-3-5(7)9-6/h2-3,5-8H,4H2,1H3,(H2,16,22);5-8H,2-4H2,1H3;2-4H,1H3,(H,8,9)
• InChIKey: OYYSVRMKDPUILT-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 148.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.09
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-methylpyridin-2-amine;2-methyl-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;5-(2-methylpyrimidin-5-yl)-1-(2-oxoethyl)indazole-3-carboxamide?

The IUPAC name of 6-chloro-N-methylpyridin-2-amine;2-methyl-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;5-(2-methylpyrimidin-5-yl)-1-(2-oxoethyl)indazole-3-carboxamide (CID 142496012) is 6-chloro-N-methylpyridin-2-amine;2-methyl-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;5-(2-methylpyrimidin-5-yl)-1-(2-oxoethyl)indazole-3-carboxamide.

What is the SMILES notation for 6-chloro-N-methylpyridin-2-amine;2-methyl-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;5-(2-methylpyrimidin-5-yl)-1-(2-oxoethyl)indazole-3-carboxamide?

The canonical SMILES for 6-chloro-N-methylpyridin-2-amine;2-methyl-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;5-(2-methylpyrimidin-5-yl)-1-(2-oxoethyl)indazole-3-carboxamide is CN1C2CCC(C2)C1C=O.CNc1cccc(Cl)n1.Cc1ncc(-c2ccc3c(c2)c(C(N)=O)nn3CC=O)cn1.

What is the InChIKey of 6-chloro-N-methylpyridin-2-amine;2-methyl-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;5-(2-methylpyrimidin-5-yl)-1-(2-oxoethyl)indazole-3-carboxamide?

The InChIKey is OYYSVRMKDPUILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2.C8H13NO.C6H7ClN2/c1-9-17-7-11(8-18-9)10-2-3-13-12(6-10)14(15(16)22)19-20(13)4-5-21;1-9-7-3-2-6(4-7)8(9)5-10;1-8-6-4-2-3-5(7)9-6/h2-3,5-8H,4H2,1H3,(H2,16,22);5-8H,2-4H2,1H3;2-4H,1H3,(H,8,9).

What are the key properties of 6-chloro-N-methylpyridin-2-amine;2-methyl-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;5-(2-methylpyrimidin-5-yl)-1-(2-oxoethyl)indazole-3-carboxamide?

6-chloro-N-methylpyridin-2-amine;2-methyl-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;5-(2-methylpyrimidin-5-yl)-1-(2-oxoethyl)indazole-3-carboxamide has a molecular weight of 577.09 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-methylpyridin-2-amine;2-methyl-2-azabicyclo[2.2.1]heptane-3-carbaldehyde;5-(2-methylpyrimidin-5-yl)-1-(2-oxoethyl)indazole-3-carboxamide is sourced from PubChem (CID 142496012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).