1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea

C35H39ClN8O2 — CID 10371929

IUPAC1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILESCOCCN(Cc1ccc(Cl)cc1)c1nc(-c2cccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2)cn2ccnc12
InChIInChI=1S/C35H39ClN8O2/c1-41-16-18-42(19-17-41)23-26-8-12-30(13-9-26)38-35(45)39-31-5-3-4-28(22-31)32-25-43-15-14-37-33(43)34(40-32)44(20-21-46-2)24-27-6-10-29(36)11-7-27/h3-15,22,25H,16-21,23-24H2,1-2H3,(H2,38,39,45)
InChIKeyDJBCCMIONIJZDH-UHFFFAOYSA-N
MW639.20 g/mol
LogP6.09
Rot. Bonds11

About 1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea

1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (PubChem CID 10371929) has the molecular formula C35H39ClN8O2 and a molecular weight of 639.20 g/mol. Its IUPAC name is 1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
PubChem CID10371929
Molecular FormulaC35H39ClN8O2
Molecular Weight639.20 g/mol
Exact Mass638.29
IUPAC Name1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILESCOCCN(Cc1ccc(Cl)cc1)c1nc(-c2cccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2)cn2ccnc12
InChIInChI=1S/C35H39ClN8O2/c1-41-16-18-42(19-17-41)23-26-8-12-30(13-9-26)38-35(45)39-31-5-3-4-28(22-31)32-25-43-15-14-37-33(43)34(40-32)44(20-21-46-2)24-27-6-10-29(36)11-7-27/h3-15,22,25H,16-21,23-24H2,1-2H3,(H2,38,39,45)
InChIKeyDJBCCMIONIJZDH-UHFFFAOYSA-N
XLogP6.09
TPSA90.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.20
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (CID 10371929) is 1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is COCCN(Cc1ccc(Cl)cc1)c1nc(-c2cccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2)cn2ccnc12.
What is the InChIKey of 1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The InChIKey is DJBCCMIONIJZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN8O2/c1-41-16-18-42(19-17-41)23-26-8-12-30(13-9-26)38-35(45)39-31-5-3-4-28(22-31)32-25-43-15-14-37-33(43)34(40-32)44(20-21-46-2)24-27-6-10-29(36)11-7-27/h3-15,22,25H,16-21,23-24H2,1-2H3,(H2,38,39,45).
What are the key properties of 1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea has a molecular weight of 639.20 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 10371929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).