[(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone

C19H23N5O2 — CID 153438794

IUPAC[(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cccnc2)nc1)N1CC2CCC[C@@H](O)C2C1
InChIInChI=1S/C19H23N5O2/c25-17-5-1-4-14-11-24(12-16(14)17)18(26)15-9-22-19(23-10-15)21-8-13-3-2-6-20-7-13/h2-3,6-7,9-10,14,16-17,25H,1,4-5,8,11-12H2,(H,21,22,23)/t14?,16?,17-/m1/s1
InChIKeyMVYRLQOZJDSYLT-BDVYOWHSSA-N
MW353.43 g/mol
LogP1.72
Rot. Bonds4

About [(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone

[(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone (PubChem CID 153438794) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is [(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
PubChem CID153438794
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name[(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cccnc2)nc1)N1CC2CCC[C@@H](O)C2C1
InChIInChI=1S/C19H23N5O2/c25-17-5-1-4-14-11-24(12-16(14)17)18(26)15-9-22-19(23-10-15)21-8-13-3-2-6-20-7-13/h2-3,6-7,9-10,14,16-17,25H,1,4-5,8,11-12H2,(H,21,22,23)/t14?,16?,17-/m1/s1
InChIKeyMVYRLQOZJDSYLT-BDVYOWHSSA-N
XLogP1.72
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone (CID 153438794) is [(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone is O=C(c1cnc(NCc2cccnc2)nc1)N1CC2CCC[C@@H](O)C2C1.
What is the InChIKey of [(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The InChIKey is MVYRLQOZJDSYLT-BDVYOWHSSA-N. The full InChI is InChI=1S/C19H23N5O2/c25-17-5-1-4-14-11-24(12-16(14)17)18(26)15-9-22-19(23-10-15)21-8-13-3-2-6-20-7-13/h2-3,6-7,9-10,14,16-17,25H,1,4-5,8,11-12H2,(H,21,22,23)/t14?,16?,17-/m1/s1.
What are the key properties of [(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
[(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone has a molecular weight of 353.43 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 153438794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).