1-[4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]phenyl]cyclobutane-1-carbonitrile

C22H25N7S — CID 165153699

IUPAC1-[4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]phenyl]cyclobutane-1-carbonitrile
SMILESCC1(N)CCN(c2nc3ncc(Sc4ccc(C5(C#N)CCC5)cc4)nc3[nH]2)CC1
InChIInChI=1S/C22H25N7S/c1-21(24)9-11-29(12-10-21)20-27-18-19(28-20)26-17(13-25-18)30-16-5-3-15(4-6-16)22(14-23)7-2-8-22/h3-6,13H,2,7-12,24H2,1H3,(H,25,26,27,28)
InChIKeyODNOQKKNQFCBNX-UHFFFAOYSA-N
MW419.56 g/mol
LogP3.77
Rot. Bonds4

About 1-[4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]phenyl]cyclobutane-1-carbonitrile

1-[4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]phenyl]cyclobutane-1-carbonitrile (PubChem CID 165153699) has the molecular formula C22H25N7S and a molecular weight of 419.56 g/mol. Its IUPAC name is 1-[4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]phenyl]cyclobutane-1-carbonitrile
PubChem CID165153699
Molecular FormulaC22H25N7S
Molecular Weight419.56 g/mol
Exact Mass419.19
IUPAC Name1-[4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]phenyl]cyclobutane-1-carbonitrile
SMILESCC1(N)CCN(c2nc3ncc(Sc4ccc(C5(C#N)CCC5)cc4)nc3[nH]2)CC1
InChIInChI=1S/C22H25N7S/c1-21(24)9-11-29(12-10-21)20-27-18-19(28-20)26-17(13-25-18)30-16-5-3-15(4-6-16)22(14-23)7-2-8-22/h3-6,13H,2,7-12,24H2,1H3,(H,25,26,27,28)
InChIKeyODNOQKKNQFCBNX-UHFFFAOYSA-N
XLogP3.77
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]phenyl]cyclobutane-1-carbonitrile (CID 165153699) is 1-[4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]phenyl]cyclobutane-1-carbonitrile is CC1(N)CCN(c2nc3ncc(Sc4ccc(C5(C#N)CCC5)cc4)nc3[nH]2)CC1.
What is the InChIKey of 1-[4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]phenyl]cyclobutane-1-carbonitrile?
The InChIKey is ODNOQKKNQFCBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7S/c1-21(24)9-11-29(12-10-21)20-27-18-19(28-20)26-17(13-25-18)30-16-5-3-15(4-6-16)22(14-23)7-2-8-22/h3-6,13H,2,7-12,24H2,1H3,(H,25,26,27,28).
What are the key properties of 1-[4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]phenyl]cyclobutane-1-carbonitrile?
1-[4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]phenyl]cyclobutane-1-carbonitrile has a molecular weight of 419.56 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 165153699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).