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

C25H18F3N5O3 — CID 146621571

IUPAC3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2ccco2)c2[nH]ccc2n1
InChIInChI=1S/C25H18F3N5O3/c1-14-7-8-15(23(34)30-16-4-2-5-17(13-16)36-25(26,27)28)12-19(14)32-24-31-18-9-10-29-21(18)22(33-24)20-6-3-11-35-20/h2-13,29H,1H3,(H,30,34)(H,31,32,33)
InChIKeyMJRSMUZZLSIIAR-UHFFFAOYSA-N
MW493.45 g/mol
LogP6.42
Rot. Bonds6

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

3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 146621571) has the molecular formula C25H18F3N5O3 and a molecular weight of 493.45 g/mol. Its IUPAC name is 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID146621571
Molecular FormulaC25H18F3N5O3
Molecular Weight493.45 g/mol
Exact Mass493.14
IUPAC Name3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2ccco2)c2[nH]ccc2n1
InChIInChI=1S/C25H18F3N5O3/c1-14-7-8-15(23(34)30-16-4-2-5-17(13-16)36-25(26,27)28)12-19(14)32-24-31-18-9-10-29-21(18)22(33-24)20-6-3-11-35-20/h2-13,29H,1H3,(H,30,34)(H,31,32,33)
InChIKeyMJRSMUZZLSIIAR-UHFFFAOYSA-N
XLogP6.42
TPSA105.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 146621571) is 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2ccco2)c2[nH]ccc2n1.
What is the InChIKey of 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is MJRSMUZZLSIIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O3/c1-14-7-8-15(23(34)30-16-4-2-5-17(13-16)36-25(26,27)28)12-19(14)32-24-31-18-9-10-29-21(18)22(33-24)20-6-3-11-35-20/h2-13,29H,1H3,(H,30,34)(H,31,32,33).
What are the key properties of 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide?
3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 493.45 g/mol, XLogP of 6.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 146621571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).