N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide

C32H31F3N8O — CID 117094006

IUPACN-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H31F3N8O/c1-21(44)37-25-9-11-26(12-10-25)38-30-28-31(43(20-36-28)19-22-3-7-24(8-4-22)32(33,34)35)40-29(39-30)23-5-13-27(14-6-23)42-17-15-41(2)16-18-42/h3-14,20H,15-19H2,1-2H3,(H,37,44)(H,38,39,40)
InChIKeyKZHFBMNJJUEBHA-UHFFFAOYSA-N
MW600.65 g/mol
LogP6.01
Rot. Bonds7

About N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide

N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (PubChem CID 117094006) has the molecular formula C32H31F3N8O and a molecular weight of 600.65 g/mol. Its IUPAC name is N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
PubChem CID117094006
Molecular FormulaC32H31F3N8O
Molecular Weight600.65 g/mol
Exact Mass600.26
IUPAC NameN-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H31F3N8O/c1-21(44)37-25-9-11-26(12-10-25)38-30-28-31(43(20-36-28)19-22-3-7-24(8-4-22)32(33,34)35)40-29(39-30)23-5-13-27(14-6-23)42-17-15-41(2)16-18-42/h3-14,20H,15-19H2,1-2H3,(H,37,44)(H,38,39,40)
InChIKeyKZHFBMNJJUEBHA-UHFFFAOYSA-N
XLogP6.01
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.65
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (CID 117094006) is N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The InChIKey is KZHFBMNJJUEBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O/c1-21(44)37-25-9-11-26(12-10-25)38-30-28-31(43(20-36-28)19-22-3-7-24(8-4-22)32(33,34)35)40-29(39-30)23-5-13-27(14-6-23)42-17-15-41(2)16-18-42/h3-14,20H,15-19H2,1-2H3,(H,37,44)(H,38,39,40).
What are the key properties of N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide has a molecular weight of 600.65 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117094006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).