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

C20H14F4N4O3 — CID 150859482

IUPAC2-amino-7-[4-fluoro-2-(trifluoromethyl)benzoyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(N)nc3c2C(=O)N(C)C3C(=O)c2ccc(F)cc2C(F)(F)F)o1
InChIInChI=1S/C20H14F4N4O3/c1-8-3-6-12(31-8)14-13-15(27-19(25)26-14)16(28(2)18(13)30)17(29)10-5-4-9(21)7-11(10)20(22,23)24/h3-7,16H,1-2H3,(H2,25,26,27)
InChIKeyKRRXNJCMUVBIGT-UHFFFAOYSA-N
MW434.35 g/mol
LogP3.79
Rot. Bonds3

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

2-amino-7-[4-fluoro-2-(trifluoromethyl)benzoyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 150859482) has the molecular formula C20H14F4N4O3 and a molecular weight of 434.35 g/mol. Its IUPAC name is 2-amino-7-[4-fluoro-2-(trifluoromethyl)benzoyl]-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)benzoyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID150859482
Molecular FormulaC20H14F4N4O3
Molecular Weight434.35 g/mol
Exact Mass434.10
IUPAC Name2-amino-7-[4-fluoro-2-(trifluoromethyl)benzoyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(N)nc3c2C(=O)N(C)C3C(=O)c2ccc(F)cc2C(F)(F)F)o1
InChIInChI=1S/C20H14F4N4O3/c1-8-3-6-12(31-8)14-13-15(27-19(25)26-14)16(28(2)18(13)30)17(29)10-5-4-9(21)7-11(10)20(22,23)24/h3-7,16H,1-2H3,(H2,25,26,27)
InChIKeyKRRXNJCMUVBIGT-UHFFFAOYSA-N
XLogP3.79
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-6-(furan-2-yl)-N-(3-methylbenzyl)pyrimidine-4-carboxamide
CID 11162618
2-amino-6-(furan-2-yl)-N-(2-methylbenzyl)pyrimidine-4-carboxamide
CID 11392671
2-amino-N-(2-fluorobenzyl)-6-(furan-2-yl)pyrimidine-4-carboxamide
CID 11483771
2-amino-N-(4-fluorobenzyl)-6-(furan-2-yl)pyrimidine-4-carboxamide
CID 45267125
2-Amino-N-benzyl-6-(2-furyl)pyrimidine-4-carboxamide
CID 45267987
2-amino-N-(3-fluorobenzyl)-6-(furan-2-yl)pyrimidine-4-carboxamide
CID 45270541
2-Amino-8-benzyl-4-(5-methylfuran-2-yl)pteridin-7-one
CID 163215446
2-Amino-4-(5-methylfuran-2-yl)-8-(3-phenylpropyl)pteridin-7-one
CID 163215458
2-Amino-4-(5-methylfuran-2-yl)-8-(2-phenylethyl)pteridin-7-one
CID 163215471
2-Amino-4-(5-methylfuran-2-yl)-8-(4-phenylbutyl)pteridin-7-one
CID 163215487
2-amino-4-(5-((2-(dimethylamino)ethyl)(methyl)amino)furan-2-yl)-5H-indeno[1,2-d]pyrimidin-5-one
CID 46888890
[3-[2-Amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 127036694

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[4-fluoro-2-(trifluoromethyl)benzoyl]-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)benzoyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 150859482) is 2-amino-7-[4-fluoro-2-(trifluoromethyl)benzoyl]-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)benzoyl]-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)benzoyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is Cc1ccc(-c2nc(N)nc3c2C(=O)N(C)C3C(=O)c2ccc(F)cc2C(F)(F)F)o1.
What is the InChIKey of 2-amino-7-[4-fluoro-2-(trifluoromethyl)benzoyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is KRRXNJCMUVBIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O3/c1-8-3-6-12(31-8)14-13-15(27-19(25)26-14)16(28(2)18(13)30)17(29)10-5-4-9(21)7-11(10)20(22,23)24/h3-7,16H,1-2H3,(H2,25,26,27).
What are the key properties of 2-amino-7-[4-fluoro-2-(trifluoromethyl)benzoyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-amino-7-[4-fluoro-2-(trifluoromethyl)benzoyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 434.35 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[4-fluoro-2-(trifluoromethyl)benzoyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 150859482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).