4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide

C38H35F3N6O2S — CID 146556636

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccc(-c3ccsc3)cc2)nc2ccn(C)c12
InChIInChI=1S/C38H35F3N6O2S/c1-24-4-5-27(36(48)42-30-11-10-28(31(21-30)38(39,40)41)22-47-17-15-45(2)16-18-47)20-33(24)49-37-34-32(12-14-46(34)3)43-35(44-37)26-8-6-25(7-9-26)29-13-19-50-23-29/h4-14,19-21,23H,15-18,22H2,1-3H3,(H,42,48)
InChIKeyFPTBSPQKBLTADR-UHFFFAOYSA-N
MW696.80 g/mol
LogP8.48
Rot. Bonds8

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide (PubChem CID 146556636) has the molecular formula C38H35F3N6O2S and a molecular weight of 696.80 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide
PubChem CID146556636
Molecular FormulaC38H35F3N6O2S
Molecular Weight696.80 g/mol
Exact Mass696.25
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccc(-c3ccsc3)cc2)nc2ccn(C)c12
InChIInChI=1S/C38H35F3N6O2S/c1-24-4-5-27(36(48)42-30-11-10-28(31(21-30)38(39,40)41)22-47-17-15-45(2)16-18-47)20-33(24)49-37-34-32(12-14-46(34)3)43-35(44-37)26-8-6-25(7-9-26)29-13-19-50-23-29/h4-14,19-21,23H,15-18,22H2,1-3H3,(H,42,48)
InChIKeyFPTBSPQKBLTADR-UHFFFAOYSA-N
XLogP8.48
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.80
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide (CID 146556636) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccc(-c3ccsc3)cc2)nc2ccn(C)c12.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide?
The InChIKey is FPTBSPQKBLTADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N6O2S/c1-24-4-5-27(36(48)42-30-11-10-28(31(21-30)38(39,40)41)22-47-17-15-45(2)16-18-47)20-33(24)49-37-34-32(12-14-46(34)3)43-35(44-37)26-8-6-25(7-9-26)29-13-19-50-23-29/h4-14,19-21,23H,15-18,22H2,1-3H3,(H,42,48).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide has a molecular weight of 696.80 g/mol, XLogP of 8.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-methyl-2-(4-thiophen-3-ylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 146556636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).