bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide — IUPAC name, SMILES, InChIKey & properties

Name: bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 157464586) has the molecular formula C127H97F15N32O7S and a molecular weight of 2500.43 g/mol. Its IUPAC name is bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID	157464586
Molecular Formula	C127H97F15N32O7S
Molecular Weight	2500.43 g/mol
Exact Mass	2498.77
IUPAC Name	bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILES	Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1ncn2C.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)nc2c1ncn2C.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccoc2)nc2c1ncn2C.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccoc2)nc2c1ncn2C.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccsc2)nc2c1ncn2C
InChI	InChI=1S/2C26H20F3N7O.2C25H19F3N6O2.C25H19F3N6OS/c1-15-8-9-19(32-25(37)16-5-3-7-18(11-16)26(27,28)29)12-20(15)33-23-21-24(36(2)14-31-21)35-22(34-23)17-6-4-10-30-13-17;1-15-6-7-19(32-25(37)17-4-3-5-18(12-17)26(27,28)29)13-20(15)33-23-21-24(36(2)14-31-21)35-22(34-23)16-8-10-30-11-9-16;31-14-6-7-18(30-24(35)15-4-3-5-17(10-15)25(26,27)28)11-19(14)31-22-20-23(34(2)13-29-20)33-21(32-22)16-8-9-36-12-16/h23-14H,1-2H3,(H,32,37)(H,33,34,35);3*3-13H,1-2H3,(H,30,35)(H,31,32,33)
InChIKey	BUHYHPZZDCGDGX-UHFFFAOYSA-N
XLogP	29.80
TPSA	475.71 Å²
H-Bond Donors	10
H-Bond Acceptors	35
Rotatable Bonds	25
Heavy Atoms	182
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2500.43
LogP ≤ 5	29.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Analyze bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 157464586) is bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1ncn2C.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)nc2c1ncn2C.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccoc2)nc2c1ncn2C.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccoc2)nc2c1ncn2C.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccsc2)nc2c1ncn2C.

What is the InChIKey of bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is BUHYHPZZDCGDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H20F3N7O.2C25H19F3N6O2.C25H19F3N6OS/c1-15-8-9-19(32-25(37)16-5-3-7-18(11-16)26(27,28)29)12-20(15)33-23-21-24(36(2)14-31-21)35-22(34-23)17-6-4-10-30-13-17;1-15-6-7-19(32-25(37)17-4-3-5-18(12-17)26(27,28)29)13-20(15)33-23-21-24(36(2)14-31-21)35-22(34-23)16-8-10-30-11-9-16;3*1-14-6-7-18(30-24(35)15-4-3-5-17(10-15)25(26,27)28)11-19(14)31-22-20-23(34(2)13-29-20)33-21(32-22)16-8-9-36-12-16/h2*3-14H,1-2H3,(H,32,37)(H,33,34,35);3*3-13H,1-2H3,(H,30,35)(H,31,32,33).

What are the key properties of bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?

Where does this data come from?

All data for bis(N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(9-methyl-2-pyridin-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(9-methyl-2-thiophen-3-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 157464586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).