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

C26H24N6O3S — CID 70317443

IUPACbenzyl (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
SMILESCN1C(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@]2(c2ccc(-c3cc(N)cc(C#N)c3)s2)N=C1N
InChIInChI=1S/C26H24N6O3S/c1-31-23(33)20-13-32(25(34)35-14-16-5-3-2-4-6-16)15-26(20,30-24(31)29)22-8-7-21(36-22)18-9-17(12-27)10-19(28)11-18/h2-11,20H,13-15,28H2,1H3,(H2,29,30)/t20-,26-/m0/s1
InChIKeyGDIKELDYDSCXNV-FNZWTVRRSA-N
MW500.58 g/mol
LogP3.12
Rot. Bonds4

About 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

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 (PubChem CID 70317443) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID70317443
Molecular FormulaC26H24N6O3S
Molecular Weight500.58 g/mol
Exact Mass500.16
IUPAC Namebenzyl (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
SMILESCN1C(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@]2(c2ccc(-c3cc(N)cc(C#N)c3)s2)N=C1N
InChIInChI=1S/C26H24N6O3S/c1-31-23(33)20-13-32(25(34)35-14-16-5-3-2-4-6-16)15-26(20,30-24(31)29)22-8-7-21(36-22)18-9-17(12-27)10-19(28)11-18/h2-11,20H,13-15,28H2,1H3,(H2,29,30)/t20-,26-/m0/s1
InChIKeyGDIKELDYDSCXNV-FNZWTVRRSA-N
XLogP3.12
TPSA138.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@]2(c2ccc(-c3cc(N)cc(C#N)c3)s2)N=C1N.
What is the InChIKey of 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?
The InChIKey is GDIKELDYDSCXNV-FNZWTVRRSA-N. The full InChI is InChI=1S/C26H24N6O3S/c1-31-23(33)20-13-32(25(34)35-14-16-5-3-2-4-6-16)15-26(20,30-24(31)29)22-8-7-21(36-22)18-9-17(12-27)10-19(28)11-18/h2-11,20H,13-15,28H2,1H3,(H2,29,30)/t20-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 500.58 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70317443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).