[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone

C14H17N5O — CID 133113204

IUPAC[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
SMILESO=C(c1cn2cccnc2n1)N1C[C@H]2CCCN[C@H]2C1
InChIInChI=1S/C14H17N5O/c20-13(12-9-18-6-2-5-16-14(18)17-12)19-7-10-3-1-4-15-11(10)8-19/h2,5-6,9-11,15H,1,3-4,7-8H2/t10-,11+/m1/s1
InChIKeyXTEKTQVRULULKF-MNOVXSKESA-N
MW271.32 g/mol
LogP0.55
Rot. Bonds1

About [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone

[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone (PubChem CID 133113204) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
PubChem CID133113204
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
SMILESO=C(c1cn2cccnc2n1)N1C[C@H]2CCCN[C@H]2C1
InChIInChI=1S/C14H17N5O/c20-13(12-9-18-6-2-5-16-14(18)17-12)19-7-10-3-1-4-15-11(10)8-19/h2,5-6,9-11,15H,1,3-4,7-8H2/t10-,11+/m1/s1
InChIKeyXTEKTQVRULULKF-MNOVXSKESA-N
XLogP0.55
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
The IUPAC name of [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone (CID 133113204) is [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone.
What is the SMILES notation for [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
The canonical SMILES for [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone is O=C(c1cn2cccnc2n1)N1C[C@H]2CCCN[C@H]2C1.
What is the InChIKey of [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
The InChIKey is XTEKTQVRULULKF-MNOVXSKESA-N. The full InChI is InChI=1S/C14H17N5O/c20-13(12-9-18-6-2-5-16-14(18)17-12)19-7-10-3-1-4-15-11(10)8-19/h2,5-6,9-11,15H,1,3-4,7-8H2/t10-,11+/m1/s1.
What are the key properties of [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone has a molecular weight of 271.32 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone is sourced from PubChem (CID 133113204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).