(4-methylpiperazin-1-yl)-[4-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]methanone

C29H26F3N7OS — CID 117083777

IUPAC(4-methylpiperazin-1-yl)-[4-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NCc4cccc(C(F)(F)F)c4)c4ncn(-c5ccsc5)c4n3)cc2)CC1
InChIInChI=1S/C29H26F3N7OS/c1-37-10-12-38(13-11-37)28(40)21-7-5-20(6-8-21)25-35-26(33-16-19-3-2-4-22(15-19)29(30,31)32)24-27(36-25)39(18-34-24)23-9-14-41-17-23/h2-9,14-15,17-18H,10-13,16H2,1H3,(H,33,35,36)
InChIKeyZINCOJQNFWQZKW-UHFFFAOYSA-N
MW577.64 g/mol
LogP5.56
Rot. Bonds6

About (4-methylpiperazin-1-yl)-[4-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]methanone

(4-methylpiperazin-1-yl)-[4-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]methanone (PubChem CID 117083777) has the molecular formula C29H26F3N7OS and a molecular weight of 577.64 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]methanone
PubChem CID117083777
Molecular FormulaC29H26F3N7OS
Molecular Weight577.64 g/mol
Exact Mass577.19
IUPAC Name(4-methylpiperazin-1-yl)-[4-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NCc4cccc(C(F)(F)F)c4)c4ncn(-c5ccsc5)c4n3)cc2)CC1
InChIInChI=1S/C29H26F3N7OS/c1-37-10-12-38(13-11-37)28(40)21-7-5-20(6-8-21)25-35-26(33-16-19-3-2-4-22(15-19)29(30,31)32)24-27(36-25)39(18-34-24)23-9-14-41-17-23/h2-9,14-15,17-18H,10-13,16H2,1H3,(H,33,35,36)
InChIKeyZINCOJQNFWQZKW-UHFFFAOYSA-N
XLogP5.56
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.64
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide
CID 20823952
N-Cyclopropyl-4-{8-[(Thiophen-2-Ylmethyl)amino]imidazo[1,2-A]pyrazin-3-Yl}benzamide
CID 57382314
2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one
CID 70689546
N-(3-(6-(pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46885362
3-N-[2-[4-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 71655061
N-[4-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 25138097
4-[({3-[(2-Fluorophenyl)methyl]-3H-imidazo[4,5-C]pyridin-2-YL}sulfanyl)methyl]-N-[(thiophen-2-YL)methyl]benzamide
CID 16011494
4-[({3-[(2-Methylphenyl)methyl]-3H-imidazo[4,5-C]pyridin-2-YL}sulfanyl)methyl]-N-[(thiophen-2-YL)methyl]benzamide
CID 16011526
4-[(2-{[(3-Fluorophenyl)methyl]sulfanyl}-3H-imidazo[4,5-B]pyridin-3-YL)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 16020842
4-[(2-{[(4-Methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-B]pyridin-3-YL)methyl]-N-[(thiophen-2-YL)methyl]benzamide
CID 16020884
4-[(2-{[(4-Methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-B]pyridin-3-YL)methyl]-N-[2-(thiophen-2-YL)ethyl]benzamide
CID 16020888
4-[({3-[(2-Fluorophenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}sulfanyl)methyl]-N-[(thiophen-2-YL)methyl]benzamide
CID 16021051

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]methanone (CID 117083777) is (4-methylpiperazin-1-yl)-[4-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]methanone is CN1CCN(C(=O)c2ccc(-c3nc(NCc4cccc(C(F)(F)F)c4)c4ncn(-c5ccsc5)c4n3)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]methanone?
The InChIKey is ZINCOJQNFWQZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7OS/c1-37-10-12-38(13-11-37)28(40)21-7-5-20(6-8-21)25-35-26(33-16-19-3-2-4-22(15-19)29(30,31)32)24-27(36-25)39(18-34-24)23-9-14-41-17-23/h2-9,14-15,17-18H,10-13,16H2,1H3,(H,33,35,36).
What are the key properties of (4-methylpiperazin-1-yl)-[4-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]methanone has a molecular weight of 577.64 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]methanone is sourced from PubChem (CID 117083777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).