1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea

C27H30F3N9O — CID 23155289

IUPAC1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
SMILESCCc1nc2c(N)ncnc2n1-c1ccc(NC(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H30F3N9O/c1-3-22-36-23-24(31)32-16-33-25(23)39(22)21-6-4-19(5-7-21)34-26(40)35-20-13-17(12-18(14-20)27(28,29)30)15-38-10-8-37(2)9-11-38/h4-7,12-14,16H,3,8-11,15H2,1-2H3,(H2,31,32,33)(H2,34,35,40)
InChIKeyGEYJKCLSCWICQZ-UHFFFAOYSA-N
MW553.59 g/mol
LogP4.37
Rot. Bonds6

About 1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea

1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea (PubChem CID 23155289) has the molecular formula C27H30F3N9O and a molecular weight of 553.59 g/mol. Its IUPAC name is 1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
PubChem CID23155289
Molecular FormulaC27H30F3N9O
Molecular Weight553.59 g/mol
Exact Mass553.25
IUPAC Name1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
SMILESCCc1nc2c(N)ncnc2n1-c1ccc(NC(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H30F3N9O/c1-3-22-36-23-24(31)32-16-33-25(23)39(22)21-6-4-19(5-7-21)34-26(40)35-20-13-17(12-18(14-20)27(28,29)30)15-38-10-8-37(2)9-11-38/h4-7,12-14,16H,3,8-11,15H2,1-2H3,(H2,31,32,33)(H2,34,35,40)
InChIKeyGEYJKCLSCWICQZ-UHFFFAOYSA-N
XLogP4.37
TPSA117.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 23154952
1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
CID 130395182
1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea
CID 23155196
N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
CID 123362955
[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate
CID 152645998
1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11363485
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-quinolin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364454
1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 15986300
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364457
N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 164947896
3-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide
CID 167436048
1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea
CID 68704956

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea (CID 23155289) is 1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea is CCc1nc2c(N)ncnc2n1-c1ccc(NC(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea?
The InChIKey is GEYJKCLSCWICQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N9O/c1-3-22-36-23-24(31)32-16-33-25(23)39(22)21-6-4-19(5-7-21)34-26(40)35-20-13-17(12-18(14-20)27(28,29)30)15-38-10-8-37(2)9-11-38/h4-7,12-14,16H,3,8-11,15H2,1-2H3,(H2,31,32,33)(H2,34,35,40).
What are the key properties of 1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea?
1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea has a molecular weight of 553.59 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23155289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).