5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine

C22H29N7OS — CID 139375700

IUPAC5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine
SMILESCCS(=O)N1C2CCCC1CC(Nc1nc(Nc3cc(C)[nH]n3)cc3ncccc13)C2
InChIInChI=1S/C22H29N7OS/c1-3-31(30)29-16-6-4-7-17(29)12-15(11-16)24-22-18-8-5-9-23-19(18)13-20(26-22)25-21-10-14(2)27-28-21/h5,8-10,13,15-17H,3-4,6-7,11-12H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyLFIDRTVHHFLNRQ-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.89
Rot. Bonds6

About 5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine

5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine (PubChem CID 139375700) has the molecular formula C22H29N7OS and a molecular weight of 439.59 g/mol. Its IUPAC name is 5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine.

Molecular Properties

Compound Name5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine
PubChem CID139375700
Molecular FormulaC22H29N7OS
Molecular Weight439.59 g/mol
Exact Mass439.22
IUPAC Name5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine
SMILESCCS(=O)N1C2CCCC1CC(Nc1nc(Nc3cc(C)[nH]n3)cc3ncccc13)C2
InChIInChI=1S/C22H29N7OS/c1-3-31(30)29-16-6-4-7-17(29)12-15(11-16)24-22-18-8-5-9-23-19(18)13-20(26-22)25-21-10-14(2)27-28-21/h5,8-10,13,15-17H,3-4,6-7,11-12H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyLFIDRTVHHFLNRQ-UHFFFAOYSA-N
XLogP3.89
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine?
The IUPAC name of 5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine (CID 139375700) is 5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine.
What is the SMILES notation for 5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine?
The canonical SMILES for 5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine is CCS(=O)N1C2CCCC1CC(Nc1nc(Nc3cc(C)[nH]n3)cc3ncccc13)C2.
What is the InChIKey of 5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine?
The InChIKey is LFIDRTVHHFLNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7OS/c1-3-31(30)29-16-6-4-7-17(29)12-15(11-16)24-22-18-8-5-9-23-19(18)13-20(26-22)25-21-10-14(2)27-28-21/h5,8-10,13,15-17H,3-4,6-7,11-12H2,1-2H3,(H3,24,25,26,27,28).
What are the key properties of 5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine?
5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine has a molecular weight of 439.59 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine is sourced from PubChem (CID 139375700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).