(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one

C26H22FN5O2S — CID 71459034

IUPAC(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCC#Cc1cncc(-c2csc([C@]34CN(C(=O)c5cccc(F)c5)C[C@H]3C(=O)N(C)C(N)=N4)c2)c1
InChIInChI=1S/C26H22FN5O2S/c1-3-5-16-8-18(12-29-11-16)19-10-22(35-14-19)26-15-32(23(33)17-6-4-7-20(27)9-17)13-21(26)24(34)31(2)25(28)30-26/h4,6-12,14,21H,13,15H2,1-2H3,(H2,28,30)/t21-,26-/m0/s1
InChIKeyZFTDVQQMMHLYOK-LVXARBLLSA-N
MW487.56 g/mol
LogP3.07
Rot. Bonds3

About (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-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-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 71459034) has the molecular formula C26H22FN5O2S and a molecular weight of 487.56 g/mol. Its IUPAC name is (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-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-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID71459034
Molecular FormulaC26H22FN5O2S
Molecular Weight487.56 g/mol
Exact Mass487.15
IUPAC Name(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCC#Cc1cncc(-c2csc([C@]34CN(C(=O)c5cccc(F)c5)C[C@H]3C(=O)N(C)C(N)=N4)c2)c1
InChIInChI=1S/C26H22FN5O2S/c1-3-5-16-8-18(12-29-11-16)19-10-22(35-14-19)26-15-32(23(33)17-6-4-7-20(27)9-17)13-21(26)24(34)31(2)25(28)30-26/h4,6-12,14,21H,13,15H2,1-2H3,(H2,28,30)/t21-,26-/m0/s1
InChIKeyZFTDVQQMMHLYOK-LVXARBLLSA-N
XLogP3.07
TPSA91.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

MK-8931
CID 23627211
2-{(2e,4ar,7ar)-7a-[4-(3-Cyanophenyl)thiophen-2-Yl]-2-Imino-3-Methyl-4-Oxooctahydro-6h-Pyrrolo[3,4-D]pyrimidin-6-Yl}pyridine-3-Carbonitrile
CID 66557875
3-{5-[(2e,4ar,7ar)-6-(5-Fluoropyrimidin-2-Yl)-2-Imino-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-3-Yl}benzonitrile
CID 71457203
2-Amino-3-methyl-5-(3-pyridin-3-ylphenyl)-5-thiophen-3-ylimidazol-4-one
CID 15949919
(5S)-2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(5-propanoylthiophen-3-yl)imidazol-4-one
CID 56668821
2-Amino-5-[3-(2-fluoro-pyridin-3-yl)-phenyl]-3-methyl-5-(5-Propionyl-thiophen-3-yl)-3,5-dihydro-imidazol-4-one
CID 56675696
2-Amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3-methyl-5-thiophen-3-ylimidazol-4-one
CID 56679000
2-Amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-thiophen-3-ylimidazol-4-one
CID 56661919
2-Amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-thiophen-3-ylimidazol-4-one
CID 56672299
(6S)-2-Amino-3,6-dimethyl-6-{5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-5,6-dihydropyrimidin-4(3H)-one
CID 71451161
(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-3-yl]-5H-pyrimidin-4-one
CID 71454735
3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 71455427

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-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-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one (CID 71459034) is (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-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-[4-(5-prop-1-ynyl-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-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one is CC#Cc1cncc(-c2csc([C@]34CN(C(=O)c5cccc(F)c5)C[C@H]3C(=O)N(C)C(N)=N4)c2)c1.
What is the InChIKey of (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is ZFTDVQQMMHLYOK-LVXARBLLSA-N. The full InChI is InChI=1S/C26H22FN5O2S/c1-3-5-16-8-18(12-29-11-16)19-10-22(35-14-19)26-15-32(23(33)17-6-4-7-20(27)9-17)13-21(26)24(34)31(2)25(28)30-26/h4,6-12,14,21H,13,15H2,1-2H3,(H2,28,30)/t21-,26-/m0/s1.
What are the key properties of (4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-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-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 487.56 g/mol, XLogP of 3.07, 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-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 71459034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).