4-(1-aminoethyl)-N-(2-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide

C20H24N6O — CID 156575942

About 4-(1-aminoethyl)-N-(2-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide

4-(1-aminoethyl)-N-(2-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide (PubChem CID 156575942) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-(1-aminoethyl)-N-(2-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(1-aminoethyl)-N-(2-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
• PubChem CID: 156575942
• Molecular Formula: C20H24N6O
• Molecular Weight: 364.45 g/mol
• Exact Mass: 364.20
• IUPAC Name: 4-(1-aminoethyl)-N-(2-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
• SMILES: CC(N)C1CCC(C(=O)Nc2ccnc3[nH]c(-c4ncccn4)cc23)CC1
• InChI: InChI=1S/C20H24N6O/c1-12(21)13-3-5-14(6-4-13)20(27)26-16-7-10-24-18-15(16)11-17(25-18)19-22-8-2-9-23-19/h2,7-14H,3-6,21H2,1H3,(H2,24,25,26,27)
• InChIKey: KQDNQISZXWWLMN-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.45
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-N-(2-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?

The IUPAC name of 4-(1-aminoethyl)-N-(2-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide (CID 156575942) is 4-(1-aminoethyl)-N-(2-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(1-aminoethyl)-N-(2-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?

The canonical SMILES for 4-(1-aminoethyl)-N-(2-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide is CC(N)C1CCC(C(=O)Nc2ccnc3[nH]c(-c4ncccn4)cc23)CC1.

What is the InChIKey of 4-(1-aminoethyl)-N-(2-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?

The InChIKey is KQDNQISZXWWLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-12(21)13-3-5-14(6-4-13)20(27)26-16-7-10-24-18-15(16)11-17(25-18)19-22-8-2-9-23-19/h2,7-14H,3-6,21H2,1H3,(H2,24,25,26,27).

What are the key properties of 4-(1-aminoethyl)-N-(2-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide?

4-(1-aminoethyl)-N-(2-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-aminoethyl)-N-(2-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 156575942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).