N-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C33H31ClF3N7O2 — CID 146555697

IUPACN-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(Oc2nc(-c3ccc(Cl)cc3)nc3c2ncn3C)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H31ClF3N7O2/c1-20-4-11-25(46-32-28-30(43(3)19-38-28)40-29(41-32)21-7-9-24(34)10-8-21)17-27(20)39-31(45)22-5-6-23(26(16-22)33(35,36)37)18-44-14-12-42(2)13-15-44/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,39,45)
InChIKeyNTQRYCWNHVCQKI-UHFFFAOYSA-N
MW650.11 g/mol
LogP6.80
Rot. Bonds7

About N-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146555697) has the molecular formula C33H31ClF3N7O2 and a molecular weight of 650.11 g/mol. Its IUPAC name is N-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID146555697
Molecular FormulaC33H31ClF3N7O2
Molecular Weight650.11 g/mol
Exact Mass649.22
IUPAC NameN-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(Oc2nc(-c3ccc(Cl)cc3)nc3c2ncn3C)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H31ClF3N7O2/c1-20-4-11-25(46-32-28-30(43(3)19-38-28)40-29(41-32)21-7-9-24(34)10-8-21)17-27(20)39-31(45)22-5-6-23(26(16-22)33(35,36)37)18-44-14-12-42(2)13-15-44/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,39,45)
InChIKeyNTQRYCWNHVCQKI-UHFFFAOYSA-N
XLogP6.80
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.11
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146555697) is N-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(Oc2nc(-c3ccc(Cl)cc3)nc3c2ncn3C)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NTQRYCWNHVCQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N7O2/c1-20-4-11-25(46-32-28-30(43(3)19-38-28)40-29(41-32)21-7-9-24(34)10-8-21)17-27(20)39-31(45)22-5-6-23(26(16-22)33(35,36)37)18-44-14-12-42(2)13-15-44/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,39,45).
What are the key properties of N-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 650.11 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146555697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).