(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

C22H22N6OS — CID 88983994

IUPAC(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
SMILESCc1cncc(-c2ccc([C@]34CN(c5ccccn5)C[C@H]3C(=O)N(C)C(N)=N4)s2)c1
InChIInChI=1S/C22H22N6OS/c1-14-9-15(11-24-10-14)17-6-7-18(30-17)22-13-28(19-5-3-4-8-25-19)12-16(22)20(29)27(2)21(23)26-22/h3-11,16H,12-13H2,1-2H3,(H2,23,26)/t16-,22-/m0/s1
InChIKeyKGPKYWXVHRNTFR-AOMKIAJQSA-N
MW418.53 g/mol
LogP2.63
Rot. Bonds3

About (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

(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 (PubChem CID 88983994) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88983994
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name(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
SMILESCc1cncc(-c2ccc([C@]34CN(c5ccccn5)C[C@H]3C(=O)N(C)C(N)=N4)s2)c1
InChIInChI=1S/C22H22N6OS/c1-14-9-15(11-24-10-14)17-6-7-18(30-17)22-13-28(19-5-3-4-8-25-19)12-16(22)20(29)27(2)21(23)26-22/h3-11,16H,12-13H2,1-2H3,(H2,23,26)/t16-,22-/m0/s1
InChIKeyKGPKYWXVHRNTFR-AOMKIAJQSA-N
XLogP2.63
TPSA87.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cncc(-c2ccc([C@]34CN(c5ccccn5)C[C@H]3C(=O)N(C)C(N)=N4)s2)c1.
What is the InChIKey of (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?
The InChIKey is KGPKYWXVHRNTFR-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-14-9-15(11-24-10-14)17-6-7-18(30-17)22-13-28(19-5-3-4-8-25-19)12-16(22)20(29)27(2)21(23)26-22/h3-11,16H,12-13H2,1-2H3,(H2,23,26)/t16-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.53 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88983994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).