3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C103H93F12N25O4 — CID 158209909

IUPAC3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(NC2CC2)nc2cc[nH]c12.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(NC2CCCC2)nc2cc[nH]c12.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(NC2CCCCC2)nc2cc[nH]c12.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(Nc2ccncc2)nc2cc[nH]c12
InChIInChI=1S/C27H27F3N6O.C26H20F3N7O.C26H25F3N6O.C24H21F3N6O/c1-16-10-11-17(25(37)32-20-9-5-6-18(15-20)27(28,29)30)14-22(16)34-24-23-21(12-13-31-23)35-26(36-24)33-19-7-3-2-4-8-19;1-15-5-6-16(24(37)32-19-4-2-3-17(14-19)26(27,28)29)13-21(15)34-23-22-20(9-12-31-22)35-25(36-23)33-18-7-10-30-11-8-18;1-15-9-10-16(24(36)31-19-8-4-5-17(14-19)26(27,28)29)13-21(15)33-23-22-20(11-12-30-22)34-25(35-23)32-18-6-2-3-7-18;1-13-5-6-14(22(34)29-17-4-2-3-15(12-17)24(25,26)27)11-19(13)31-21-20-18(9-10-28-20)32-23(33-21)30-16-7-8-16/h5-6,9-15,19,31H,2-4,7-8H2,1H3,(H,32,37)(H2,33,34,35,36);2-14,31H,1H3,(H,32,37)(H2,30,33,34,35,36);4-5,8-14,18,30H,2-3,6-7H2,1H3,(H,31,36)(H2,32,33,34,35);2-6,9-12,16,28H,7-8H2,1H3,(H,29,34)(H2,30,31,32,33)
InChIKeyGBYHOOHLJCLLFX-UHFFFAOYSA-N
MW1973.02 g/mol
LogP25.94
Rot. Bonds24

About 3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 158209909) has the molecular formula C103H93F12N25O4 and a molecular weight of 1973.02 g/mol. Its IUPAC name is 3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID158209909
Molecular FormulaC103H93F12N25O4
Molecular Weight1973.02 g/mol
Exact Mass1971.77
IUPAC Name3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(NC2CC2)nc2cc[nH]c12.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(NC2CCCC2)nc2cc[nH]c12.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(NC2CCCCC2)nc2cc[nH]c12.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(Nc2ccncc2)nc2cc[nH]c12
InChIInChI=1S/C27H27F3N6O.C26H20F3N7O.C26H25F3N6O.C24H21F3N6O/c1-16-10-11-17(25(37)32-20-9-5-6-18(15-20)27(28,29)30)14-22(16)34-24-23-21(12-13-31-23)35-26(36-24)33-19-7-3-2-4-8-19;1-15-5-6-16(24(37)32-19-4-2-3-17(14-19)26(27,28)29)13-21(15)34-23-22-20(9-12-31-22)35-25(36-23)33-18-7-10-30-11-8-18;1-15-9-10-16(24(36)31-19-8-4-5-17(14-19)26(27,28)29)13-21(15)33-23-22-20(11-12-30-22)34-25(35-23)32-18-6-2-3-7-18;1-13-5-6-14(22(34)29-17-4-2-3-15(12-17)24(25,26)27)11-19(13)31-21-20-18(9-10-28-20)32-23(33-21)30-16-7-8-16/h5-6,9-15,19,31H,2-4,7-8H2,1H3,(H,32,37)(H2,33,34,35,36);2-14,31H,1H3,(H,32,37)(H2,30,33,34,35,36);4-5,8-14,18,30H,2-3,6-7H2,1H3,(H,31,36)(H2,32,33,34,35);2-6,9-12,16,28H,7-8H2,1H3,(H,29,34)(H2,30,31,32,33)
InChIKeyGBYHOOHLJCLLFX-UHFFFAOYSA-N
XLogP25.94
TPSA391.81 Ų
H-Bond Donors16
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001973.02
LogP ≤ 525.94
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1021

Analyze 3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 158209909) is 3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(NC2CC2)nc2cc[nH]c12.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(NC2CCCC2)nc2cc[nH]c12.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(NC2CCCCC2)nc2cc[nH]c12.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(Nc2ccncc2)nc2cc[nH]c12.
What is the InChIKey of 3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GBYHOOHLJCLLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O.C26H20F3N7O.C26H25F3N6O.C24H21F3N6O/c1-16-10-11-17(25(37)32-20-9-5-6-18(15-20)27(28,29)30)14-22(16)34-24-23-21(12-13-31-23)35-26(36-24)33-19-7-3-2-4-8-19;1-15-5-6-16(24(37)32-19-4-2-3-17(14-19)26(27,28)29)13-21(15)34-23-22-20(9-12-31-22)35-25(36-23)33-18-7-10-30-11-8-18;1-15-9-10-16(24(36)31-19-8-4-5-17(14-19)26(27,28)29)13-21(15)33-23-22-20(11-12-30-22)34-25(35-23)32-18-6-2-3-7-18;1-13-5-6-14(22(34)29-17-4-2-3-15(12-17)24(25,26)27)11-19(13)31-21-20-18(9-10-28-20)32-23(33-21)30-16-7-8-16/h5-6,9-15,19,31H,2-4,7-8H2,1H3,(H,32,37)(H2,33,34,35,36);2-14,31H,1H3,(H,32,37)(H2,30,33,34,35,36);4-5,8-14,18,30H,2-3,6-7H2,1H3,(H,31,36)(H2,32,33,34,35);2-6,9-12,16,28H,7-8H2,1H3,(H,29,34)(H2,30,31,32,33).
What are the key properties of 3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1973.02 g/mol, XLogP of 25.94, 24 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclohexylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopentylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[2-(cyclopropylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[2-(pyridin-4-ylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 158209909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).