4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide

C25H18F3N5O2S — CID 146621845

IUPAC4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2cccs2)c2[nH]ccc2n1
InChIInChI=1S/C25H18F3N5O2S/c1-14-7-8-15(23(34)30-16-4-2-5-17(13-16)35-25(26,27)28)12-19(14)32-24-31-18-9-10-29-21(18)22(33-24)20-6-3-11-36-20/h2-13,29H,1H3,(H,30,34)(H,31,32,33)
InChIKeyUZMLFXVTTSEBBX-UHFFFAOYSA-N
MW509.51 g/mol
LogP6.89
Rot. Bonds6

About 4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide

4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 146621845) has the molecular formula C25H18F3N5O2S and a molecular weight of 509.51 g/mol. Its IUPAC name is 4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID146621845
Molecular FormulaC25H18F3N5O2S
Molecular Weight509.51 g/mol
Exact Mass509.11
IUPAC Name4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2cccs2)c2[nH]ccc2n1
InChIInChI=1S/C25H18F3N5O2S/c1-14-7-8-15(23(34)30-16-4-2-5-17(13-16)35-25(26,27)28)12-19(14)32-24-31-18-9-10-29-21(18)22(33-24)20-6-3-11-36-20/h2-13,29H,1H3,(H,30,34)(H,31,32,33)
InChIKeyUZMLFXVTTSEBBX-UHFFFAOYSA-N
XLogP6.89
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 146621845) is 4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2cccs2)c2[nH]ccc2n1.
What is the InChIKey of 4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is UZMLFXVTTSEBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O2S/c1-14-7-8-15(23(34)30-16-4-2-5-17(13-16)35-25(26,27)28)12-19(14)32-24-31-18-9-10-29-21(18)22(33-24)20-6-3-11-36-20/h2-13,29H,1H3,(H,30,34)(H,31,32,33).
What are the key properties of 4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide?
4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 509.51 g/mol, XLogP of 6.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 146621845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).