[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone

C22H24N6O2 — CID 172664673

IUPAC[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
SMILESCc1nc(-c2cccnc2)ncc1C(=O)N1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H24N6O2/c1-14-18(11-24-21(26-14)15-4-2-5-23-10-15)22(30)27-12-16-8-19(28-7-3-6-25-28)20(29)9-17(16)13-27/h2-7,10-11,16-17,19-20,29H,8-9,12-13H2,1H3/t16-,17+,19-,20-/m1/s1
InChIKeyKHMCHPLBTZYCCS-PIKOESSRSA-N
MW404.47 g/mol
LogP2.13
Rot. Bonds3

About [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone

[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone (PubChem CID 172664673) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
PubChem CID172664673
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
SMILESCc1nc(-c2cccnc2)ncc1C(=O)N1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H24N6O2/c1-14-18(11-24-21(26-14)15-4-2-5-23-10-15)22(30)27-12-16-8-19(28-7-3-6-25-28)20(29)9-17(16)13-27/h2-7,10-11,16-17,19-20,29H,8-9,12-13H2,1H3/t16-,17+,19-,20-/m1/s1
InChIKeyKHMCHPLBTZYCCS-PIKOESSRSA-N
XLogP2.13
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone (CID 172664673) is [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone is Cc1nc(-c2cccnc2)ncc1C(=O)N1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone?
The InChIKey is KHMCHPLBTZYCCS-PIKOESSRSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-14-18(11-24-21(26-14)15-4-2-5-23-10-15)22(30)27-12-16-8-19(28-7-3-6-25-28)20(29)9-17(16)13-27/h2-7,10-11,16-17,19-20,29H,8-9,12-13H2,1H3/t16-,17+,19-,20-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone?
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone has a molecular weight of 404.47 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 172664673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).