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

C19H15F3N4O3 — CID 146364795

IUPAC2-amino-4-(furan-2-yl)-6-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCN1C(=O)c2c(-c3ccco3)nc(N)nc2C1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C19H15F3N4O3/c1-26-11(9-10-5-2-3-6-12(10)29-19(20,21)22)15-14(17(26)27)16(25-18(23)24-15)13-7-4-8-28-13/h2-8,11H,9H2,1H3,(H2,23,24,25)
InChIKeyXGYNJMKCLBJWHH-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.59
Rot. Bonds4

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

2-amino-4-(furan-2-yl)-6-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 146364795) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is 2-amino-4-(furan-2-yl)-6-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-(furan-2-yl)-6-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID146364795
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name2-amino-4-(furan-2-yl)-6-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCN1C(=O)c2c(-c3ccco3)nc(N)nc2C1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C19H15F3N4O3/c1-26-11(9-10-5-2-3-6-12(10)29-19(20,21)22)15-14(17(26)27)16(25-18(23)24-15)13-7-4-8-28-13/h2-8,11H,9H2,1H3,(H2,23,24,25)
InChIKeyXGYNJMKCLBJWHH-UHFFFAOYSA-N
XLogP3.59
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)purine-9-carboxamide
CID 10269418
4-(1-Benzofuran-2-yl)-6-(furan-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine
CID 10498735
5-[2-amino-4-(2-furyl)pyrimidin-5-yl]-1-methylpyridin-2(1H)-one
CID 9814006
9-[(2-Fluorophenyl)methyl]-6-(furan-2-yl)purin-2-amine
CID 9857814
9-(2,6-Difluoro-benzyl)-6-furan-2-yl-9H-purin-2-ylamine
CID 9967147
N-benzyl-6-(furan-2-yl)-2-methoxypurine-9-carboxamide
CID 10132529
6-Furan-2-yl-9-(4-trifluoromethyl-benzyl)-9H-purin-2-ylamine
CID 10269806
2-amino-6-(furan-2-yl)-N-[(1S)-1-phenylethyl]purine-9-carboxamide
CID 10291405
2-amino-6-(furan-2-yl)-N-(3-methylbenzyl)pyrimidine-4-carboxamide
CID 11162618
2-amino-6-(furan-2-yl)-N-(3-methoxybenzyl)pyrimidine-4-carboxamide
CID 11381738
2-amino-6-(furan-2-yl)-N-(2-methylbenzyl)pyrimidine-4-carboxamide
CID 11392671
2-amino-6-(furan-2-yl)-N-(2-methoxybenzyl)pyrimidine-4-carboxamide
CID 11393155

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(furan-2-yl)-6-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-amino-4-(furan-2-yl)-6-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 146364795) is 2-amino-4-(furan-2-yl)-6-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-4-(furan-2-yl)-6-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-(furan-2-yl)-6-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is CN1C(=O)c2c(-c3ccco3)nc(N)nc2C1Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-amino-4-(furan-2-yl)-6-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is XGYNJMKCLBJWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c1-26-11(9-10-5-2-3-6-12(10)29-19(20,21)22)15-14(17(26)27)16(25-18(23)24-15)13-7-4-8-28-13/h2-8,11H,9H2,1H3,(H2,23,24,25).
What are the key properties of 2-amino-4-(furan-2-yl)-6-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-amino-4-(furan-2-yl)-6-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 404.35 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(furan-2-yl)-6-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146364795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).