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

C19H25N9 — CID 118878268

IUPAC2-[3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]azetidin-3-yl]acetonitrile
SMILESCn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C3(CC#N)CNC3)n2)cn1
InChIInChI=1S/C19H25N9/c1-26-9-14(8-23-26)24-18-22-7-4-17(25-18)27-10-15-2-3-16(11-27)28(15)19(5-6-20)12-21-13-19/h4,7-9,15-16,21H,2-3,5,10-13H2,1H3,(H,22,24,25)/t15-,16+
InChIKeyHNARBHAMEZAZPR-IYBDPMFKSA-N
MW379.47 g/mol
LogP0.86
Rot. Bonds5

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

2-[3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]azetidin-3-yl]acetonitrile (PubChem CID 118878268) has the molecular formula C19H25N9 and a molecular weight of 379.47 g/mol. Its IUPAC name is 2-[3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]azetidin-3-yl]acetonitrile
PubChem CID118878268
Molecular FormulaC19H25N9
Molecular Weight379.47 g/mol
Exact Mass379.22
IUPAC Name2-[3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]azetidin-3-yl]acetonitrile
SMILESCn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C3(CC#N)CNC3)n2)cn1
InChIInChI=1S/C19H25N9/c1-26-9-14(8-23-26)24-18-22-7-4-17(25-18)27-10-15-2-3-16(11-27)28(15)19(5-6-20)12-21-13-19/h4,7-9,15-16,21H,2-3,5,10-13H2,1H3,(H,22,24,25)/t15-,16+
InChIKeyHNARBHAMEZAZPR-IYBDPMFKSA-N
XLogP0.86
TPSA97.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155541097
(1R,5R)-N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155542578
(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155543349
US9663526, Example 64
CID 118878088
US9663526, Example 63
CID 118878145
US9663526, Example 85
CID 118878146
US9663526, Example 86
CID 118878196
US9663526, Example 65
CID 118878238
2-[1-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 166462615
US9663526, Example 82
CID 118878056
US10463675, Example 38
CID 118878105
US10463675, Example 37
CID 118878153

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]azetidin-3-yl]acetonitrile (CID 118878268) is 2-[3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]azetidin-3-yl]acetonitrile is Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C3(CC#N)CNC3)n2)cn1.
What is the InChIKey of 2-[3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]azetidin-3-yl]acetonitrile?
The InChIKey is HNARBHAMEZAZPR-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H25N9/c1-26-9-14(8-23-26)24-18-22-7-4-17(25-18)27-10-15-2-3-16(11-27)28(15)19(5-6-20)12-21-13-19/h4,7-9,15-16,21H,2-3,5,10-13H2,1H3,(H,22,24,25)/t15-,16+.
What are the key properties of 2-[3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]azetidin-3-yl]acetonitrile?
2-[3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]azetidin-3-yl]acetonitrile has a molecular weight of 379.47 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118878268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).