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

C20H17F3N4O3 — CID 146364926

IUPAC2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(N)nc3c2C(=O)N(C)C3Cc2ccccc2OC(F)(F)F)o1
InChIInChI=1S/C20H17F3N4O3/c1-10-7-8-14(29-10)17-15-16(25-19(24)26-17)12(27(2)18(15)28)9-11-5-3-4-6-13(11)30-20(21,22)23/h3-8,12H,9H2,1-2H3,(H2,24,25,26)
InChIKeyVLHIVBMZUTYKTD-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.90
Rot. Bonds4

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

2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 146364926) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID146364926
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(N)nc3c2C(=O)N(C)C3Cc2ccccc2OC(F)(F)F)o1
InChIInChI=1S/C20H17F3N4O3/c1-10-7-8-14(29-10)17-15-16(25-19(24)26-17)12(27(2)18(15)28)9-11-5-3-4-6-13(11)30-20(21,22)23/h3-8,12H,9H2,1-2H3,(H2,24,25,26)
InChIKeyVLHIVBMZUTYKTD-UHFFFAOYSA-N
XLogP3.90
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-{(3s)-1-[4-(1-Benzofuran-2-Yl)pyrimidin-2-Yl]piperidin-3-Yl}-3-Ethyl-1,3-Dihydro-2h-Benzimidazol-2-One
CID 25198728
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 57396301
Pyrimidine-4-carboxamide, 112
CID 44520977
Pyrimidine-4-carboxamide, 113
CID 44520978
Pyrimidine-4-carboxamide, 114
CID 44520979
2-amino-6-(furan-2-yl)-N-(3-methylbenzyl)pyrimidine-4-carboxamide
CID 11162618
2-amino-6-(furan-2-yl)-N-(2-methoxybenzyl)pyrimidine-4-carboxamide
CID 11393155
2-amino-N-(2-fluorobenzyl)-6-(furan-2-yl)pyrimidine-4-carboxamide
CID 11483771
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 24737947
8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 24737949
9-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 24737954
2-amino-N-(4-fluorobenzyl)-6-(furan-2-yl)pyrimidine-4-carboxamide
CID 45267125

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 146364926) is 2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is Cc1ccc(-c2nc(N)nc3c2C(=O)N(C)C3Cc2ccccc2OC(F)(F)F)o1.
What is the InChIKey of 2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is VLHIVBMZUTYKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-10-7-8-14(29-10)17-15-16(25-19(24)26-17)12(27(2)18(15)28)9-11-5-3-4-6-13(11)30-20(21,22)23/h3-8,12H,9H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 418.38 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethoxy)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146364926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).