1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone

C30H30ClN7O — CID 158962110

IUPAC1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone
SMILESCN(C)c1ccc(-c2cn3c(-c4ccc(C(=O)CC5CC5)c(Cl)c4)cnc3c(NCc3ccnn3C)n2)cc1
InChIInChI=1S/C30H30ClN7O/c1-36(2)22-9-6-20(7-10-22)26-18-38-27(21-8-11-24(25(31)15-21)28(39)14-19-4-5-19)17-33-30(38)29(35-26)32-16-23-12-13-34-37(23)3/h6-13,15,17-19H,4-5,14,16H2,1-3H3,(H,32,35)
InChIKeyJMTCHNQLMCAEHG-UHFFFAOYSA-N
MW540.07 g/mol
LogP6.11
Rot. Bonds9

About 1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone

1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone (PubChem CID 158962110) has the molecular formula C30H30ClN7O and a molecular weight of 540.07 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone
PubChem CID158962110
Molecular FormulaC30H30ClN7O
Molecular Weight540.07 g/mol
Exact Mass539.22
IUPAC Name1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone
SMILESCN(C)c1ccc(-c2cn3c(-c4ccc(C(=O)CC5CC5)c(Cl)c4)cnc3c(NCc3ccnn3C)n2)cc1
InChIInChI=1S/C30H30ClN7O/c1-36(2)22-9-6-20(7-10-22)26-18-38-27(21-8-11-24(25(31)15-21)28(39)14-19-4-5-19)17-33-30(38)29(35-26)32-16-23-12-13-34-37(23)3/h6-13,15,17-19H,4-5,14,16H2,1-3H3,(H,32,35)
InChIKeyJMTCHNQLMCAEHG-UHFFFAOYSA-N
XLogP6.11
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.07
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone?
The IUPAC name of 1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone (CID 158962110) is 1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone?
The canonical SMILES for 1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone is CN(C)c1ccc(-c2cn3c(-c4ccc(C(=O)CC5CC5)c(Cl)c4)cnc3c(NCc3ccnn3C)n2)cc1.
What is the InChIKey of 1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone?
The InChIKey is JMTCHNQLMCAEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O/c1-36(2)22-9-6-20(7-10-22)26-18-38-27(21-8-11-24(25(31)15-21)28(39)14-19-4-5-19)17-33-30(38)29(35-26)32-16-23-12-13-34-37(23)3/h6-13,15,17-19H,4-5,14,16H2,1-3H3,(H,32,35).
What are the key properties of 1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone?
1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone has a molecular weight of 540.07 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[6-[4-(dimethylamino)phenyl]-8-[(2-methylpyrazol-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenyl]-2-cyclopropylethanone is sourced from PubChem (CID 158962110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).