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

C19H24N8 — CID 118878163

IUPAC3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
SMILESCn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C3CC(C#N)C3)n2)cn1
InChIInChI=1S/C19H24N8/c1-25-10-14(9-22-25)23-19-21-5-4-18(24-19)26-11-15-2-3-16(12-26)27(15)17-6-13(7-17)8-20/h4-5,9-10,13,15-17H,2-3,6-7,11-12H2,1H3,(H,21,23,24)/t13?,15-,16+,17?
InChIKeyPSERGXHXHPELAD-JOHJCKIYSA-N
MW364.46 g/mol
LogP1.91
Rot. Bonds4

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

3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile (PubChem CID 118878163) has the molecular formula C19H24N8 and a molecular weight of 364.46 g/mol. Its IUPAC name is 3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
PubChem CID118878163
Molecular FormulaC19H24N8
Molecular Weight364.46 g/mol
Exact Mass364.21
IUPAC Name3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile
SMILESCn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C3CC(C#N)C3)n2)cn1
InChIInChI=1S/C19H24N8/c1-25-10-14(9-22-25)23-19-21-5-4-18(24-19)26-11-15-2-3-16(12-26)27(15)17-6-13(7-17)8-20/h4-5,9-10,13,15-17H,2-3,6-7,11-12H2,1H3,(H,21,23,24)/t13?,15-,16+,17?
InChIKeyPSERGXHXHPELAD-JOHJCKIYSA-N
XLogP1.91
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile (CID 118878163) is 3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile is Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C3CC(C#N)C3)n2)cn1.
What is the InChIKey of 3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
The InChIKey is PSERGXHXHPELAD-JOHJCKIYSA-N. The full InChI is InChI=1S/C19H24N8/c1-25-10-14(9-22-25)23-19-21-5-4-18(24-19)26-11-15-2-3-16(12-26)27(15)17-6-13(7-17)8-20/h4-5,9-10,13,15-17H,2-3,6-7,11-12H2,1H3,(H,21,23,24)/t13?,15-,16+,17?.
What are the key properties of 3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile?
3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile has a molecular weight of 364.46 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 118878163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).