N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

C29H30N6O2 — CID 71625292

IUPACN-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCOc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIInChI=1S/C29H30N6O2/c1-21-4-6-25(16-24(21)7-5-22-18-30-28-8-9-31-35(28)20-22)29(36)32-26-14-23(15-27(17-26)37-3)19-34-12-10-33(2)11-13-34/h4,6,8-9,14-18,20H,10-13,19H2,1-3H3,(H,32,36)
InChIKeyDNMQPIQPJLMWPY-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.45
Rot. Bonds5

About N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (PubChem CID 71625292) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.

Molecular Properties

Compound NameN-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
PubChem CID71625292
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC NameN-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCOc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIInChI=1S/C29H30N6O2/c1-21-4-6-25(16-24(21)7-5-22-18-30-28-8-9-31-35(28)20-22)29(36)32-26-14-23(15-27(17-26)37-3)19-34-12-10-33(2)11-13-34/h4,6,8-9,14-18,20H,10-13,19H2,1-3H3,(H,32,36)
InChIKeyDNMQPIQPJLMWPY-UHFFFAOYSA-N
XLogP3.45
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The IUPAC name of N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (CID 71625292) is N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.
What is the SMILES notation for N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The canonical SMILES for N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is COc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1.
What is the InChIKey of N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The InChIKey is DNMQPIQPJLMWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-21-4-6-25(16-24(21)7-5-22-18-30-28-8-9-31-35(28)20-22)29(36)32-26-14-23(15-27(17-26)37-3)19-34-12-10-33(2)11-13-34/h4,6,8-9,14-18,20H,10-13,19H2,1-3H3,(H,32,36).
What are the key properties of N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide has a molecular weight of 494.60 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is sourced from PubChem (CID 71625292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).