3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C19H24N10 — CID 146644893

IUPAC3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2cc3ncnn3c(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1
InChIInChI=1S/C19H24N10/c1-12-7-17(27-26-12)24-16-10-18-21-11-22-29(18)19(25-16)23-13-8-14-3-4-15(9-13)28(14)6-2-5-20/h7,10-11,13-15H,2-4,6,8-9H2,1H3,(H,23,25)(H2,24,26,27)/t13?,14-,15+
InChIKeyXYOVZOOJZJOKTK-GOOCMWNKSA-N
MW392.47 g/mol
LogP2.22
Rot. Bonds6

About 3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 146644893) has the molecular formula C19H24N10 and a molecular weight of 392.47 g/mol. Its IUPAC name is 3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID146644893
Molecular FormulaC19H24N10
Molecular Weight392.47 g/mol
Exact Mass392.22
IUPAC Name3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2cc3ncnn3c(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1
InChIInChI=1S/C19H24N10/c1-12-7-17(27-26-12)24-16-10-18-21-11-22-29(18)19(25-16)23-13-8-14-3-4-15(9-13)28(14)6-2-5-20/h7,10-11,13-15H,2-4,6,8-9H2,1H3,(H,23,25)(H2,24,26,27)/t13?,14-,15+
InChIKeyXYOVZOOJZJOKTK-GOOCMWNKSA-N
XLogP2.22
TPSA122.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 146644893) is 3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2cc3ncnn3c(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1.
What is the InChIKey of 3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is XYOVZOOJZJOKTK-GOOCMWNKSA-N. The full InChI is InChI=1S/C19H24N10/c1-12-7-17(27-26-12)24-16-10-18-21-11-22-29(18)19(25-16)23-13-8-14-3-4-15(9-13)28(14)6-2-5-20/h7,10-11,13-15H,2-4,6,8-9H2,1H3,(H,23,25)(H2,24,26,27)/t13?,14-,15+.
What are the key properties of 3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 392.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 146644893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).