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

C20H17F3N4O2 — CID 146344826

IUPAC2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(N)nc3c2C(=O)N(C)C3Cc2ccccc2C(F)(F)F)o1
InChIInChI=1S/C20H17F3N4O2/c1-10-7-8-14(29-10)17-15-16(25-19(24)26-17)13(27(2)18(15)28)9-11-5-3-4-6-12(11)20(21,22)23/h3-8,13H,9H2,1-2H3,(H2,24,25,26)
InChIKeyAIVHHDGITDNBKE-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.02
Rot. Bonds3

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

2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 146344826) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID146344826
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(N)nc3c2C(=O)N(C)C3Cc2ccccc2C(F)(F)F)o1
InChIInChI=1S/C20H17F3N4O2/c1-10-7-8-14(29-10)17-15-16(25-19(24)26-17)13(27(2)18(15)28)9-11-5-3-4-6-12(11)20(21,22)23/h3-8,13H,9H2,1-2H3,(H2,24,25,26)
InChIKeyAIVHHDGITDNBKE-UHFFFAOYSA-N
XLogP4.02
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 146344826) is 2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is Cc1ccc(-c2nc(N)nc3c2C(=O)N(C)C3Cc2ccccc2C(F)(F)F)o1.
What is the InChIKey of 2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is AIVHHDGITDNBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-10-7-8-14(29-10)17-15-16(25-19(24)26-17)13(27(2)18(15)28)9-11-5-3-4-6-12(11)20(21,22)23/h3-8,13H,9H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 402.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146344826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).