N-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C25H18F3N5O2 — CID 146621887

IUPACN-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccco2)c2[nH]ccc2n1
InChIInChI=1S/C25H18F3N5O2/c1-14-7-8-17(30-23(34)15-4-2-5-16(12-15)25(26,27)28)13-19(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)
InChIKeyORDYAXZOIXWYGG-UHFFFAOYSA-N
MW477.45 g/mol
LogP6.54
Rot. Bonds5

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

N-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146621887) has the molecular formula C25H18F3N5O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is N-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID146621887
Molecular FormulaC25H18F3N5O2
Molecular Weight477.45 g/mol
Exact Mass477.14
IUPAC NameN-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccco2)c2[nH]ccc2n1
InChIInChI=1S/C25H18F3N5O2/c1-14-7-8-17(30-23(34)15-4-2-5-16(12-15)25(26,27)28)13-19(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)
InChIKeyORDYAXZOIXWYGG-UHFFFAOYSA-N
XLogP6.54
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 146621887) is N-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccco2)c2[nH]ccc2n1.
What is the InChIKey of N-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ORDYAXZOIXWYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O2/c1-14-7-8-17(30-23(34)15-4-2-5-16(12-15)25(26,27)28)13-19(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 N-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 477.45 g/mol, XLogP of 6.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146621887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).