[2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone

C23H23ClN8O — CID 56682556

IUPAC[2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone
SMILESCc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3C[C@H]4CC[C@@H]3CN4)c(Cl)c2)n1
InChIInChI=1S/C23H23ClN8O/c1-13-11-32-20(14-7-27-28-8-14)10-26-22(32)21(29-13)30-15-3-5-18(19(24)6-15)23(33)31-12-16-2-4-17(31)9-25-16/h3,5-8,10-11,16-17,25H,2,4,9,12H2,1H3,(H,27,28)(H,29,30)/t16-,17-/m1/s1
InChIKeyKXEVSPQLDCBMPG-IAGOWNOFSA-N
MW462.95 g/mol
LogP3.40
Rot. Bonds4

About [2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone

[2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 56682556) has the molecular formula C23H23ClN8O and a molecular weight of 462.95 g/mol. Its IUPAC name is [2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID56682556
Molecular FormulaC23H23ClN8O
Molecular Weight462.95 g/mol
Exact Mass462.17
IUPAC Name[2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone
SMILESCc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3C[C@H]4CC[C@@H]3CN4)c(Cl)c2)n1
InChIInChI=1S/C23H23ClN8O/c1-13-11-32-20(14-7-27-28-8-14)10-26-22(32)21(29-13)30-15-3-5-18(19(24)6-15)23(33)31-12-16-2-4-17(31)9-25-16/h3,5-8,10-11,16-17,25H,2,4,9,12H2,1H3,(H,27,28)(H,29,30)/t16-,17-/m1/s1
InChIKeyKXEVSPQLDCBMPG-IAGOWNOFSA-N
XLogP3.40
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.95
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of [2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone (CID 56682556) is [2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for [2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for [2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone is Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3C[C@H]4CC[C@@H]3CN4)c(Cl)c2)n1.
What is the InChIKey of [2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is KXEVSPQLDCBMPG-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H23ClN8O/c1-13-11-32-20(14-7-27-28-8-14)10-26-22(32)21(29-13)30-15-3-5-18(19(24)6-15)23(33)31-12-16-2-4-17(31)9-25-16/h3,5-8,10-11,16-17,25H,2,4,9,12H2,1H3,(H,27,28)(H,29,30)/t16-,17-/m1/s1.
What are the key properties of [2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone?
[2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 462.95 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 56682556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).