2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one

C20H16F4N4O2 — CID 146344777

IUPAC2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(N)nc3c2C(=O)N(C)C3Cc2ccc(F)cc2C(F)(F)F)o1
InChIInChI=1S/C20H16F4N4O2/c1-9-3-6-14(30-9)17-15-16(26-19(25)27-17)13(28(2)18(15)29)7-10-4-5-11(21)8-12(10)20(22,23)24/h3-6,8,13H,7H2,1-2H3,(H2,25,26,27)
InChIKeyMPRRAUUCQPACSS-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.15
Rot. Bonds3

About 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 146344777) has the molecular formula C20H16F4N4O2 and a molecular weight of 420.37 g/mol. Its IUPAC name is 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID146344777
Molecular FormulaC20H16F4N4O2
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(N)nc3c2C(=O)N(C)C3Cc2ccc(F)cc2C(F)(F)F)o1
InChIInChI=1S/C20H16F4N4O2/c1-9-3-6-14(30-9)17-15-16(26-19(25)27-17)13(28(2)18(15)29)7-10-4-5-11(21)8-12(10)20(22,23)24/h3-6,8,13H,7H2,1-2H3,(H2,25,26,27)
InChIKeyMPRRAUUCQPACSS-UHFFFAOYSA-N
XLogP4.15
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 146344777) is 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is Cc1ccc(-c2nc(N)nc3c2C(=O)N(C)C3Cc2ccc(F)cc2C(F)(F)F)o1.
What is the InChIKey of 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is MPRRAUUCQPACSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O2/c1-9-3-6-14(30-9)17-15-16(26-19(25)27-17)13(28(2)18(15)29)7-10-4-5-11(21)8-12(10)20(22,23)24/h3-6,8,13H,7H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 420.37 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146344777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).