[(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone

C18H27N5O2 — CID 97367156

IUPAC[(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@@H]2CCO[C@@H]3CCN(c4ncccn4)C[C@@H]32)CC1
InChIInChI=1S/C18H27N5O2/c1-21-8-10-22(11-9-21)17(24)14-4-12-25-16-3-7-23(13-15(14)16)18-19-5-2-6-20-18/h2,5-6,14-16H,3-4,7-13H2,1H3/t14-,15-,16-/m1/s1
InChIKeyXMTUQQBOEAFYPV-BZUAXINKSA-N
MW345.45 g/mol
LogP0.48
Rot. Bonds2

About [(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone

[(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 97367156) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is [(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID97367156
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name[(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@@H]2CCO[C@@H]3CCN(c4ncccn4)C[C@@H]32)CC1
InChIInChI=1S/C18H27N5O2/c1-21-8-10-22(11-9-21)17(24)14-4-12-25-16-3-7-23(13-15(14)16)18-19-5-2-6-20-18/h2,5-6,14-16H,3-4,7-13H2,1H3/t14-,15-,16-/m1/s1
InChIKeyXMTUQQBOEAFYPV-BZUAXINKSA-N
XLogP0.48
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 97367156) is [(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@@H]2CCO[C@@H]3CCN(c4ncccn4)C[C@@H]32)CC1.
What is the InChIKey of [(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is XMTUQQBOEAFYPV-BZUAXINKSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-21-8-10-22(11-9-21)17(24)14-4-12-25-16-3-7-23(13-15(14)16)18-19-5-2-6-20-18/h2,5-6,14-16H,3-4,7-13H2,1H3/t14-,15-,16-/m1/s1.
What are the key properties of [(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 345.45 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 97367156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).