[(7S)-2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1H-1,2,4-triazol-5-yl)methanone

C15H14N8O — CID 95125640

IUPAC[(7S)-2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESC[C@H]1c2nc(N)nc(-c3ccncc3)c2CN1C(=O)c1ncn[nH]1
InChIInChI=1S/C15H14N8O/c1-8-11-10(6-23(8)14(24)13-18-7-19-22-13)12(21-15(16)20-11)9-2-4-17-5-3-9/h2-5,7-8H,6H2,1H3,(H2,16,20,21)(H,18,19,22)/t8-/m0/s1
InChIKeyXASJEZHSBUWAIY-QMMMGPOBSA-N
MW322.33 g/mol
LogP0.96
Rot. Bonds2

About [(7S)-2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(7S)-2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 95125640) has the molecular formula C15H14N8O and a molecular weight of 322.33 g/mol. Its IUPAC name is [(7S)-2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(7S)-2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID95125640
Molecular FormulaC15H14N8O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name[(7S)-2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESC[C@H]1c2nc(N)nc(-c3ccncc3)c2CN1C(=O)c1ncn[nH]1
InChIInChI=1S/C15H14N8O/c1-8-11-10(6-23(8)14(24)13-18-7-19-22-13)12(21-15(16)20-11)9-2-4-17-5-3-9/h2-5,7-8H,6H2,1H3,(H2,16,20,21)(H,18,19,22)/t8-/m0/s1
InChIKeyXASJEZHSBUWAIY-QMMMGPOBSA-N
XLogP0.96
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(7S)-2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(7S)-2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 95125640) is [(7S)-2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(7S)-2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(7S)-2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1H-1,2,4-triazol-5-yl)methanone is C[C@H]1c2nc(N)nc(-c3ccncc3)c2CN1C(=O)c1ncn[nH]1.
What is the InChIKey of [(7S)-2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is XASJEZHSBUWAIY-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14N8O/c1-8-11-10(6-23(8)14(24)13-18-7-19-22-13)12(21-15(16)20-11)9-2-4-17-5-3-9/h2-5,7-8H,6H2,1H3,(H2,16,20,21)(H,18,19,22)/t8-/m0/s1.
What are the key properties of [(7S)-2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(7S)-2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 322.33 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 95125640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).