(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one

C24H22FN5O2S — CID 88983872

IUPAC(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1cncc(-c2ccc([C@]34CN(C(=O)c5cccc(F)c5)C[C@H]3C(=O)N(C)C(N)=N4)s2)c1
InChIInChI=1S/C24H22FN5O2S/c1-14-8-16(11-27-10-14)19-6-7-20(33-19)24-13-30(21(31)15-4-3-5-17(25)9-15)12-18(24)22(32)29(2)23(26)28-24/h3-11,18H,12-13H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1
InChIKeyZHUZENWVXHGODI-UUOWRZLLSA-N
MW463.54 g/mol
LogP3.01
Rot. Bonds3

About (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one

(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 88983872) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID88983872
Molecular FormulaC24H22FN5O2S
Molecular Weight463.54 g/mol
Exact Mass463.15
IUPAC Name(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1cncc(-c2ccc([C@]34CN(C(=O)c5cccc(F)c5)C[C@H]3C(=O)N(C)C(N)=N4)s2)c1
InChIInChI=1S/C24H22FN5O2S/c1-14-8-16(11-27-10-14)19-6-7-20(33-19)24-13-30(21(31)15-4-3-5-17(25)9-15)12-18(24)22(32)29(2)23(26)28-24/h3-11,18H,12-13H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1
InChIKeyZHUZENWVXHGODI-UUOWRZLLSA-N
XLogP3.01
TPSA91.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

(4aR,7aR)-2-amino-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-pyridin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
CID 88983994
4-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 15947785
2-amino-3-methyl-6-(pyridine-3-carbonyl)-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
CID 15947486
2-amino-6-(4-methoxybenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
CID 15947675
benzyl (4aR,7aR)-2-amino-7a-[5-(3-amino-5-cyanophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 70317443
2-amino-5-[5-(3-fluorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one
CID 59388755
2-amino-6-[5-(3-amino-4-fluorophenyl)thiophen-2-yl]-6-cyclopropyl-3-methyl-5H-pyrimidin-4-one
CID 89247675
(3-fluorophenyl)-[4-(2-hydroxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38496822
(3-fluorophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662297
N-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 95051606
N-[(3R)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 95051605
[4-[2-amino-5-[3-(3-fluorophenyl)phenyl]-3-methyl-4H-imidazol-5-yl]piperidin-1-yl]-phenylmethanone
CID 141178383

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one (CID 88983872) is (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one is Cc1cncc(-c2ccc([C@]34CN(C(=O)c5cccc(F)c5)C[C@H]3C(=O)N(C)C(N)=N4)s2)c1.
What is the InChIKey of (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is ZHUZENWVXHGODI-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-14-8-16(11-27-10-14)19-6-7-20(33-19)24-13-30(21(31)15-4-3-5-17(25)9-15)12-18(24)22(32)29(2)23(26)28-24/h3-11,18H,12-13H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1.
What are the key properties of (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 463.54 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 88983872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).