N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C30H37F3N8O — CID 117080201

About N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 117080201) has the molecular formula C30H37F3N8O and a molecular weight of 582.68 g/mol. Its IUPAC name is N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
• PubChem CID: 117080201
• Molecular Formula: C30H37F3N8O
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.30
• IUPAC Name: N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
• SMILES: CC(C)N(CCNc1nc(-c2ccc(N3CCOCC3)nc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1)C(C)C
• InChI: InChI=1S/C30H37F3N8O/c1-20(2)41(21(3)4)12-11-34-28-26-29(40(19-36-26)18-22-5-8-24(9-6-22)30(31,32)33)38-27(37-28)23-7-10-25(35-17-23)39-13-15-42-16-14-39/h5-10,17,19-21H,11-16,18H2,1-4H3,(H,34,37,38)
• InChIKey: ARHNLWJCTBPEAS-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?

The IUPAC name of N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 117080201) is N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

What is the SMILES notation for N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?

The canonical SMILES for N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1nc(-c2ccc(N3CCOCC3)nc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1)C(C)C.

What is the InChIKey of N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?

The InChIKey is ARHNLWJCTBPEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N8O/c1-20(2)41(21(3)4)12-11-34-28-26-29(40(19-36-26)18-22-5-8-24(9-6-22)30(31,32)33)38-27(37-28)23-7-10-25(35-17-23)39-13-15-42-16-14-39/h5-10,17,19-21H,11-16,18H2,1-4H3,(H,34,37,38).

What are the key properties of N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?

N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 582.68 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 117080201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).