3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile

C18H24N8 — CID 118878312

IUPAC3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile
SMILESCC(CC#N)N1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cnn(C)c3)n1)C2
InChIInChI=1S/C18H24N8/c1-13(5-7-19)26-15-3-4-16(26)12-25(11-15)17-6-8-20-18(23-17)22-14-9-21-24(2)10-14/h6,8-10,13,15-16H,3-5,11-12H2,1-2H3,(H,20,22,23)/t13?,15-,16+
InChIKeyNNXCVXSDVVSEDL-VHRNVKJDSA-N
MW352.45 g/mol
LogP1.91
Rot. Bonds5

About 3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile

3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile (PubChem CID 118878312) has the molecular formula C18H24N8 and a molecular weight of 352.45 g/mol. Its IUPAC name is 3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile.

Molecular Properties

Compound Name3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile
PubChem CID118878312
Molecular FormulaC18H24N8
Molecular Weight352.45 g/mol
Exact Mass352.21
IUPAC Name3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile
SMILESCC(CC#N)N1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cnn(C)c3)n1)C2
InChIInChI=1S/C18H24N8/c1-13(5-7-19)26-15-3-4-16(26)12-25(11-15)17-6-8-20-18(23-17)22-14-9-21-24(2)10-14/h6,8-10,13,15-16H,3-5,11-12H2,1-2H3,(H,20,22,23)/t13?,15-,16+
InChIKeyNNXCVXSDVVSEDL-VHRNVKJDSA-N
XLogP1.91
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile?
The IUPAC name of 3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile (CID 118878312) is 3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile.
What is the SMILES notation for 3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile?
The canonical SMILES for 3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile is CC(CC#N)N1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cnn(C)c3)n1)C2.
What is the InChIKey of 3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile?
The InChIKey is NNXCVXSDVVSEDL-VHRNVKJDSA-N. The full InChI is InChI=1S/C18H24N8/c1-13(5-7-19)26-15-3-4-16(26)12-25(11-15)17-6-8-20-18(23-17)22-14-9-21-24(2)10-14/h6,8-10,13,15-16H,3-5,11-12H2,1-2H3,(H,20,22,23)/t13?,15-,16+.
What are the key properties of 3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile?
3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile has a molecular weight of 352.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butanenitrile is sourced from PubChem (CID 118878312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).