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

C15H25N5O3S — CID 72858945

IUPAC(4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-propylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCCCS(=O)(=O)N1CC[C@@]2(O)CCN(c3cc(N)ncn3)C[C@H]2C1
InChIInChI=1S/C15H25N5O3S/c1-2-7-24(22,23)20-6-4-15(21)3-5-19(9-12(15)10-20)14-8-13(16)17-11-18-14/h8,11-12,21H,2-7,9-10H2,1H3,(H2,16,17,18)/t12-,15-/m0/s1
InChIKeyMNEGAFKTRUAIPT-WFASDCNBSA-N
MW355.46 g/mol
LogP0.06
Rot. Bonds4

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

(4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-propylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (PubChem CID 72858945) has the molecular formula C15H25N5O3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-propylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-propylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
PubChem CID72858945
Molecular FormulaC15H25N5O3S
Molecular Weight355.46 g/mol
Exact Mass355.17
IUPAC Name(4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-propylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCCCS(=O)(=O)N1CC[C@@]2(O)CCN(c3cc(N)ncn3)C[C@H]2C1
InChIInChI=1S/C15H25N5O3S/c1-2-7-24(22,23)20-6-4-15(21)3-5-19(9-12(15)10-20)14-8-13(16)17-11-18-14/h8,11-12,21H,2-7,9-10H2,1H3,(H2,16,17,18)/t12-,15-/m0/s1
InChIKeyMNEGAFKTRUAIPT-WFASDCNBSA-N
XLogP0.06
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-propylsulfonyl-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 (4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-propylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-propylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (CID 72858945) is (4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-propylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-propylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-propylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is CCCS(=O)(=O)N1CC[C@@]2(O)CCN(c3cc(N)ncn3)C[C@H]2C1.
What is the InChIKey of (4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-propylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The InChIKey is MNEGAFKTRUAIPT-WFASDCNBSA-N. The full InChI is InChI=1S/C15H25N5O3S/c1-2-7-24(22,23)20-6-4-15(21)3-5-19(9-12(15)10-20)14-8-13(16)17-11-18-14/h8,11-12,21H,2-7,9-10H2,1H3,(H2,16,17,18)/t12-,15-/m0/s1.
What are the key properties of (4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-propylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
(4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-propylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol has a molecular weight of 355.46 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-(6-aminopyrimidin-4-yl)-7-propylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 72858945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).