3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile

C24H30N8O — CID 146645169

IUPAC3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(NC2C[C@H]3CCC[C@@H](C2)N3CCC#N)c2cccnc12
InChIInChI=1S/C24H30N8O/c1-15-12-20(31-30-15)28-24-22(33-2)21-19(8-4-10-26-21)23(29-24)27-16-13-17-6-3-7-18(14-16)32(17)11-5-9-25/h4,8,10,12,16-18H,3,5-7,11,13-14H2,1-2H3,(H3,27,28,29,30,31)/t16?,17-,18+
InChIKeyRKEBIFSVFIERHO-AYHJJNSGSA-N
MW446.56 g/mol
LogP4.12
Rot. Bonds7

About 3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile

3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile (PubChem CID 146645169) has the molecular formula C24H30N8O and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile
PubChem CID146645169
Molecular FormulaC24H30N8O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(NC2C[C@H]3CCC[C@@H](C2)N3CCC#N)c2cccnc12
InChIInChI=1S/C24H30N8O/c1-15-12-20(31-30-15)28-24-22(33-2)21-19(8-4-10-26-21)23(29-24)27-16-13-17-6-3-7-18(14-16)32(17)11-5-9-25/h4,8,10,12,16-18H,3,5-7,11,13-14H2,1-2H3,(H3,27,28,29,30,31)/t16?,17-,18+
InChIKeyRKEBIFSVFIERHO-AYHJJNSGSA-N
XLogP4.12
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile?
The IUPAC name of 3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile (CID 146645169) is 3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile.
What is the SMILES notation for 3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile?
The canonical SMILES for 3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile is COc1c(Nc2cc(C)[nH]n2)nc(NC2C[C@H]3CCC[C@@H](C2)N3CCC#N)c2cccnc12.
What is the InChIKey of 3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile?
The InChIKey is RKEBIFSVFIERHO-AYHJJNSGSA-N. The full InChI is InChI=1S/C24H30N8O/c1-15-12-20(31-30-15)28-24-22(33-2)21-19(8-4-10-26-21)23(29-24)27-16-13-17-6-3-7-18(14-16)32(17)11-5-9-25/h4,8,10,12,16-18H,3,5-7,11,13-14H2,1-2H3,(H3,27,28,29,30,31)/t16?,17-,18+.
What are the key properties of 3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile?
3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile has a molecular weight of 446.56 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3-[[8-methoxy-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanenitrile is sourced from PubChem (CID 146645169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).