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

C21H26ClN7O — CID 176645169

IUPAC2-[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
InChIInChI=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-
InChIKeyGTNXHDJXLNTFOB-KQWNVCNZSA-N
MW427.94 g/mol
LogP3.96
Rot. Bonds6

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 Name2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-propyl-1H-indole-6-carboxamide
PubChem CID176645169
Molecular FormulaC21H26ClN7O
Molecular Weight427.94 g/mol
Exact Mass427.19
IUPAC Name2-[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
InChIInChI=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-
InChIKeyGTNXHDJXLNTFOB-KQWNVCNZSA-N
XLogP3.96
TPSA132.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).