(4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol

C13H21N5O3S — CID 72867402

IUPAC(4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCS(=O)(=O)N1CC[C@]2(O)CCN(c3ccnc(N)n3)C[C@@H]2C1
InChIInChI=1S/C13H21N5O3S/c1-22(20,21)18-7-4-13(19)3-6-17(8-10(13)9-18)11-2-5-15-12(14)16-11/h2,5,10,19H,3-4,6-9H2,1H3,(H2,14,15,16)/t10-,13-/m1/s1
InChIKeyGFWWNEZIVBRGFN-ZWNOBZJWSA-N
MW327.41 g/mol
LogP-0.72
Rot. Bonds2

About (4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol

(4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (PubChem CID 72867402) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is (4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
PubChem CID72867402
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC Name(4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCS(=O)(=O)N1CC[C@]2(O)CCN(c3ccnc(N)n3)C[C@@H]2C1
InChIInChI=1S/C13H21N5O3S/c1-22(20,21)18-7-4-13(19)3-6-17(8-10(13)9-18)11-2-5-15-12(14)16-11/h2,5,10,19H,3-4,6-9H2,1H3,(H2,14,15,16)/t10-,13-/m1/s1
InChIKeyGFWWNEZIVBRGFN-ZWNOBZJWSA-N
XLogP-0.72
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (CID 72867402) is (4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is CS(=O)(=O)N1CC[C@]2(O)CCN(c3ccnc(N)n3)C[C@@H]2C1.
What is the InChIKey of (4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The InChIKey is GFWWNEZIVBRGFN-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H21N5O3S/c1-22(20,21)18-7-4-13(19)3-6-17(8-10(13)9-18)11-2-5-15-12(14)16-11/h2,5,10,19H,3-4,6-9H2,1H3,(H2,14,15,16)/t10-,13-/m1/s1.
What are the key properties of (4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
(4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol has a molecular weight of 327.41 g/mol, XLogP of -0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 72867402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).