(3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C19H26N6OS — CID 172656974

IUPAC(3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCO[C@@H]1C[C@H]2CN(c3cc(N)nc(SC)n3)C[C@H]2C[C@H]1Nc1ccccn1
InChIInChI=1S/C19H26N6OS/c1-26-15-8-13-11-25(18-9-16(20)23-19(24-18)27-2)10-12(13)7-14(15)22-17-5-3-4-6-21-17/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H,21,22)(H2,20,23,24)/t12-,13+,14-,15-/m1/s1
InChIKeySAYRKTFEAUZXGT-LXTVHRRPSA-N
MW386.53 g/mol
LogP2.52
Rot. Bonds5

About (3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 172656974) has the molecular formula C19H26N6OS and a molecular weight of 386.53 g/mol. Its IUPAC name is (3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID172656974
Molecular FormulaC19H26N6OS
Molecular Weight386.53 g/mol
Exact Mass386.19
IUPAC Name(3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCO[C@@H]1C[C@H]2CN(c3cc(N)nc(SC)n3)C[C@H]2C[C@H]1Nc1ccccn1
InChIInChI=1S/C19H26N6OS/c1-26-15-8-13-11-25(18-9-16(20)23-19(24-18)27-2)10-12(13)7-14(15)22-17-5-3-4-6-21-17/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H,21,22)(H2,20,23,24)/t12-,13+,14-,15-/m1/s1
InChIKeySAYRKTFEAUZXGT-LXTVHRRPSA-N
XLogP2.52
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine with MolForge

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Related Compounds

2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile
CID 175646232
(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172669908
methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate
CID 172659954
(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172661442
(3aS,5R,6R,7aR)-2-(cyclopentylmethylsulfonyl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172669552
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 172660359
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 172655558
2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,6-dimethylpyridin-4-one
CID 172663239
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone
CID 172658705
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 172665470
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone
CID 172664944
6-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylsulfanylpyrimidin-4-amine
CID 81469287

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 172656974) is (3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is CO[C@@H]1C[C@H]2CN(c3cc(N)nc(SC)n3)C[C@H]2C[C@H]1Nc1ccccn1.
What is the InChIKey of (3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is SAYRKTFEAUZXGT-LXTVHRRPSA-N. The full InChI is InChI=1S/C19H26N6OS/c1-26-15-8-13-11-25(18-9-16(20)23-19(24-18)27-2)10-12(13)7-14(15)22-17-5-3-4-6-21-17/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H,21,22)(H2,20,23,24)/t12-,13+,14-,15-/m1/s1.
What are the key properties of (3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 386.53 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 172656974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).