N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide

C32H31F3N8O2 — CID 118706739

IUPACN-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C32H31F3N8O2/c1-20-3-4-21(18-43-15-13-42(2)14-16-43)17-26(20)39-30(44)23-5-9-24(10-6-23)38-31-40-27(28-29(41-31)37-19-36-28)22-7-11-25(12-8-22)45-32(33,34)35/h3-12,17,19H,13-16,18H2,1-2H3,(H,39,44)(H2,36,37,38,40,41)
InChIKeyWEPJXNOWNHMCFH-UHFFFAOYSA-N
MW616.65 g/mol
LogP5.97
Rot. Bonds8

About N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide

N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide (PubChem CID 118706739) has the molecular formula C32H31F3N8O2 and a molecular weight of 616.65 g/mol. Its IUPAC name is N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
PubChem CID118706739
Molecular FormulaC32H31F3N8O2
Molecular Weight616.65 g/mol
Exact Mass616.25
IUPAC NameN-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C32H31F3N8O2/c1-20-3-4-21(18-43-15-13-42(2)14-16-43)17-26(20)39-30(44)23-5-9-24(10-6-23)38-31-40-27(28-29(41-31)37-19-36-28)22-7-11-25(12-8-22)45-32(33,34)35/h3-12,17,19H,13-16,18H2,1-2H3,(H,39,44)(H2,36,37,38,40,41)
InChIKeyWEPJXNOWNHMCFH-UHFFFAOYSA-N
XLogP5.97
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide?
The IUPAC name of N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide (CID 118706739) is N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide is Cc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]cnc3n2)cc1.
What is the InChIKey of N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide?
The InChIKey is WEPJXNOWNHMCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O2/c1-20-3-4-21(18-43-15-13-42(2)14-16-43)17-26(20)39-30(44)23-5-9-24(10-6-23)38-31-40-27(28-29(41-31)37-19-36-28)22-7-11-25(12-8-22)45-32(33,34)35/h3-12,17,19H,13-16,18H2,1-2H3,(H,39,44)(H2,36,37,38,40,41).
What are the key properties of N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide?
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide has a molecular weight of 616.65 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide is sourced from PubChem (CID 118706739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).