(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone

C31H35F3N8O2 — CID 117080577

IUPAC(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NCCN4CCOCC4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1
InChIInChI=1S/C31H35F3N8O2/c1-39-12-14-41(15-13-39)30(43)24-6-4-23(5-7-24)27-37-28(35-10-11-40-16-18-44-19-17-40)26-29(38-27)42(21-36-26)20-22-2-8-25(9-3-22)31(32,33)34/h2-9,21H,10-20H2,1H3,(H,35,37,38)
InChIKeySNNVJDGSXIOLPG-UHFFFAOYSA-N
MW608.67 g/mol
LogP3.69
Rot. Bonds8

About (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone

(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone (PubChem CID 117080577) has the molecular formula C31H35F3N8O2 and a molecular weight of 608.67 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone
PubChem CID117080577
Molecular FormulaC31H35F3N8O2
Molecular Weight608.67 g/mol
Exact Mass608.28
IUPAC Name(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NCCN4CCOCC4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1
InChIInChI=1S/C31H35F3N8O2/c1-39-12-14-41(15-13-39)30(43)24-6-4-23(5-7-24)27-37-28(35-10-11-40-16-18-44-19-17-40)26-29(38-27)42(21-36-26)20-22-2-8-25(9-3-22)31(32,33)34/h2-9,21H,10-20H2,1H3,(H,35,37,38)
InChIKeySNNVJDGSXIOLPG-UHFFFAOYSA-N
XLogP3.69
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.67
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone (CID 117080577) is (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone is CN1CCN(C(=O)c2ccc(-c3nc(NCCN4CCOCC4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone?
The InChIKey is SNNVJDGSXIOLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O2/c1-39-12-14-41(15-13-39)30(43)24-6-4-23(5-7-24)27-37-28(35-10-11-40-16-18-44-19-17-40)26-29(38-27)42(21-36-26)20-22-2-8-25(9-3-22)31(32,33)34/h2-9,21H,10-20H2,1H3,(H,35,37,38).
What are the key properties of (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone has a molecular weight of 608.67 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone is sourced from PubChem (CID 117080577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).