cyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H31N7O2 — CID 169422814

IUPACcyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc(Nc2cc3ncccc3c(NC3C[C@H]4CCC[C@@H](C3)N4C(=O)OCC3CC3)n2)n[nH]1
InChIInChI=1S/C25H31N7O2/c1-15-10-23(31-30-15)28-22-13-21-20(6-3-9-26-21)24(29-22)27-17-11-18-4-2-5-19(12-17)32(18)25(33)34-14-16-7-8-16/h3,6,9-10,13,16-19H,2,4-5,7-8,11-12,14H2,1H3,(H3,27,28,29,30,31)/t17?,18-,19+
InChIKeyYKTGJYRWBZWPKN-YQQQUEKLSA-N
MW461.57 g/mol
LogP4.75
Rot. Bonds6

About cyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

cyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 169422814) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is cyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID169422814
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Namecyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc(Nc2cc3ncccc3c(NC3C[C@H]4CCC[C@@H](C3)N4C(=O)OCC3CC3)n2)n[nH]1
InChIInChI=1S/C25H31N7O2/c1-15-10-23(31-30-15)28-22-13-21-20(6-3-9-26-21)24(29-22)27-17-11-18-4-2-5-19(12-17)32(18)25(33)34-14-16-7-8-16/h3,6,9-10,13,16-19H,2,4-5,7-8,11-12,14H2,1H3,(H3,27,28,29,30,31)/t17?,18-,19+
InChIKeyYKTGJYRWBZWPKN-YQQQUEKLSA-N
XLogP4.75
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of cyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 169422814) is cyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for cyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for cyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cc(Nc2cc3ncccc3c(NC3C[C@H]4CCC[C@@H](C3)N4C(=O)OCC3CC3)n2)n[nH]1.
What is the InChIKey of cyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YKTGJYRWBZWPKN-YQQQUEKLSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-15-10-23(31-30-15)28-22-13-21-20(6-3-9-26-21)24(29-22)27-17-11-18-4-2-5-19(12-17)32(18)25(33)34-14-16-7-8-16/h3,6,9-10,13,16-19H,2,4-5,7-8,11-12,14H2,1H3,(H3,27,28,29,30,31)/t17?,18-,19+.
What are the key properties of cyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
cyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl (1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 169422814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).