2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide

C21H26ClN7O — CID 176645169

About 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide

2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide (PubChem CID 176645169) has the molecular formula C21H26ClN7O and a molecular weight of 427.94 g/mol. Its IUPAC name is 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide
• PubChem CID: 176645169
• Molecular Formula: C21H26ClN7O
• Molecular Weight: 427.94 g/mol
• Exact Mass: 427.19
• IUPAC Name: 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide
• SMILES: [H]/N=C(\c1[nH]c2cc(C(=O)NCCC)ccc2c1Cl)c1c(N)ncnc1NC(C)(C)C
• InChI: InChI=1S/C21H26ClN7O/c1-5-8-25-20(30)11-6-7-12-13(9-11)28-17(15(12)22)16(23)14-18(24)26-10-27-19(14)29-21(2,3)4/h6-7,9-10,23,28H,5,8H2,1-4H3,(H,25,30)(H3,24,26,27,29)/b23-16-
• InChIKey: GTNXHDJXLNTFOB-KQWNVCNZSA-N
• XLogP: 3.96
• TPSA: 132.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.94
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide?

The IUPAC name of 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide (CID 176645169) is 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide.

What is the SMILES notation for 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide?

The canonical SMILES for 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide is [H]/N=C(\c1[nH]c2cc(C(=O)NCCC)ccc2c1Cl)c1c(N)ncnc1NC(C)(C)C.

What is the InChIKey of 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide?

The InChIKey is GTNXHDJXLNTFOB-KQWNVCNZSA-N. The full InChI is InChI=1S/C21H26ClN7O/c1-5-8-25-20(30)11-6-7-12-13(9-11)28-17(15(12)22)16(23)14-18(24)26-10-27-19(14)29-21(2,3)4/h6-7,9-10,23,28H,5,8H2,1-4H3,(H,25,30)(H3,24,26,27,29)/b23-16-.

What are the key properties of 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide?

2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 3.96, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide is sourced from PubChem (CID 176645169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).