(3aR,6aS)-5-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C18H28N4O — CID 157012049

IUPAC(3aR,6aS)-5-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCN(c1cc(N2CCCCC2)ncn1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C18H28N4O/c1-21(15-7-13-9-16(23)10-14(13)8-15)17-11-18(20-12-19-17)22-5-3-2-4-6-22/h11-16,23H,2-10H2,1H3/t13-,14+,15?,16?
InChIKeyYKUVEVSJGASMJJ-PJPHBNEVSA-N
MW316.45 g/mol
LogP2.45
Rot. Bonds3

About (3aR,6aS)-5-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(3aR,6aS)-5-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 157012049) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is (3aR,6aS)-5-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(3aR,6aS)-5-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID157012049
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name(3aR,6aS)-5-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCN(c1cc(N2CCCCC2)ncn1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C18H28N4O/c1-21(15-7-13-9-16(23)10-14(13)8-15)17-11-18(20-12-19-17)22-5-3-2-4-6-22/h11-16,23H,2-10H2,1H3/t13-,14+,15?,16?
InChIKeyYKUVEVSJGASMJJ-PJPHBNEVSA-N
XLogP2.45
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (3aR,6aS)-5-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 157012049) is (3aR,6aS)-5-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (3aR,6aS)-5-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (3aR,6aS)-5-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is CN(c1cc(N2CCCCC2)ncn1)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is YKUVEVSJGASMJJ-PJPHBNEVSA-N. The full InChI is InChI=1S/C18H28N4O/c1-21(15-7-13-9-16(23)10-14(13)8-15)17-11-18(20-12-19-17)22-5-3-2-4-6-22/h11-16,23H,2-10H2,1H3/t13-,14+,15?,16?.
What are the key properties of (3aR,6aS)-5-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(3aR,6aS)-5-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 316.45 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 157012049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).