3-[(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)amino]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazole-4-carbonitrile

C22H25N9 — CID 176566514

IUPAC3-[(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)amino]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazole-4-carbonitrile
SMILESCc1cn2cc(Nc3n[nH]c4cc(N5C[C@@H](C)N[C@@H](C)C5)cc(C#N)c34)nc2c(C)n1
InChIInChI=1S/C22H25N9/c1-12-8-30(9-13(2)24-12)17-5-16(7-23)20-18(6-17)28-29-21(20)26-19-11-31-10-14(3)25-15(4)22(31)27-19/h5-6,10-13,24H,8-9H2,1-4H3,(H2,26,28,29)/t12-,13+
InChIKeyASHMSUOPPIYCRG-BETUJISGSA-N
MW415.51 g/mol
LogP3.02
Rot. Bonds3

About 3-[(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)amino]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazole-4-carbonitrile

3-[(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)amino]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazole-4-carbonitrile (PubChem CID 176566514) has the molecular formula C22H25N9 and a molecular weight of 415.51 g/mol. Its IUPAC name is 3-[(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)amino]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)amino]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazole-4-carbonitrile
PubChem CID176566514
Molecular FormulaC22H25N9
Molecular Weight415.51 g/mol
Exact Mass415.22
IUPAC Name3-[(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)amino]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazole-4-carbonitrile
SMILESCc1cn2cc(Nc3n[nH]c4cc(N5C[C@@H](C)N[C@@H](C)C5)cc(C#N)c34)nc2c(C)n1
InChIInChI=1S/C22H25N9/c1-12-8-30(9-13(2)24-12)17-5-16(7-23)20-18(6-17)28-29-21(20)26-19-11-31-10-14(3)25-15(4)22(31)27-19/h5-6,10-13,24H,8-9H2,1-4H3,(H2,26,28,29)/t12-,13+
InChIKeyASHMSUOPPIYCRG-BETUJISGSA-N
XLogP3.02
TPSA109.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)amino]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazole-4-carbonitrile?
The IUPAC name of 3-[(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)amino]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazole-4-carbonitrile (CID 176566514) is 3-[(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)amino]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazole-4-carbonitrile.
What is the SMILES notation for 3-[(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)amino]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazole-4-carbonitrile?
The canonical SMILES for 3-[(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)amino]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazole-4-carbonitrile is Cc1cn2cc(Nc3n[nH]c4cc(N5C[C@@H](C)N[C@@H](C)C5)cc(C#N)c34)nc2c(C)n1.
What is the InChIKey of 3-[(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)amino]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazole-4-carbonitrile?
The InChIKey is ASHMSUOPPIYCRG-BETUJISGSA-N. The full InChI is InChI=1S/C22H25N9/c1-12-8-30(9-13(2)24-12)17-5-16(7-23)20-18(6-17)28-29-21(20)26-19-11-31-10-14(3)25-15(4)22(31)27-19/h5-6,10-13,24H,8-9H2,1-4H3,(H2,26,28,29)/t12-,13+.
What are the key properties of 3-[(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)amino]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazole-4-carbonitrile?
3-[(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)amino]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazole-4-carbonitrile has a molecular weight of 415.51 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)amino]-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazole-4-carbonitrile is sourced from PubChem (CID 176566514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).