2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile

C32H36F2N8O2 — CID 146895515

IUPAC2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile
SMILESCc1cc(Nc2nccn3c(-c4ccc(OC(C)C#N)c(F)c4F)cnc23)ccc1C(=O)N1CCN(CCCN(C)C)CC1
InChIInChI=1S/C32H36F2N8O2/c1-21-18-23(6-7-24(21)32(43)41-16-14-40(15-17-41)12-5-11-39(3)4)38-30-31-37-20-26(42(31)13-10-36-30)25-8-9-27(29(34)28(25)33)44-22(2)19-35/h6-10,13,18,20,22H,5,11-12,14-17H2,1-4H3,(H,36,38)
InChIKeyUAFQZLPRMJSHGF-UHFFFAOYSA-N
MW602.69 g/mol
LogP4.73
Rot. Bonds10

About 2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile

2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile (PubChem CID 146895515) has the molecular formula C32H36F2N8O2 and a molecular weight of 602.69 g/mol. Its IUPAC name is 2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile.

Molecular Properties

Compound Name2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile
PubChem CID146895515
Molecular FormulaC32H36F2N8O2
Molecular Weight602.69 g/mol
Exact Mass602.29
IUPAC Name2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile
SMILESCc1cc(Nc2nccn3c(-c4ccc(OC(C)C#N)c(F)c4F)cnc23)ccc1C(=O)N1CCN(CCCN(C)C)CC1
InChIInChI=1S/C32H36F2N8O2/c1-21-18-23(6-7-24(21)32(43)41-16-14-40(15-17-41)12-5-11-39(3)4)38-30-31-37-20-26(42(31)13-10-36-30)25-8-9-27(29(34)28(25)33)44-22(2)19-35/h6-10,13,18,20,22H,5,11-12,14-17H2,1-4H3,(H,36,38)
InChIKeyUAFQZLPRMJSHGF-UHFFFAOYSA-N
XLogP4.73
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.69
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile?
The IUPAC name of 2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile (CID 146895515) is 2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile.
What is the SMILES notation for 2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile?
The canonical SMILES for 2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile is Cc1cc(Nc2nccn3c(-c4ccc(OC(C)C#N)c(F)c4F)cnc23)ccc1C(=O)N1CCN(CCCN(C)C)CC1.
What is the InChIKey of 2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile?
The InChIKey is UAFQZLPRMJSHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N8O2/c1-21-18-23(6-7-24(21)32(43)41-16-14-40(15-17-41)12-5-11-39(3)4)38-30-31-37-20-26(42(31)13-10-36-30)25-8-9-27(29(34)28(25)33)44-22(2)19-35/h6-10,13,18,20,22H,5,11-12,14-17H2,1-4H3,(H,36,38).
What are the key properties of 2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile?
2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile has a molecular weight of 602.69 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]propanenitrile is sourced from PubChem (CID 146895515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).