N-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine

C29H39N5O — CID 42878213

IUPACN-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine
SMILESCOc1ccc(-n2nc(C)c(CN(Cc3cc(C)ccc3C)C3CC3)c2N2CCN(C)CC2)cc1
InChIInChI=1S/C29H39N5O/c1-21-6-7-22(2)24(18-21)19-33(25-8-9-25)20-28-23(3)30-34(26-10-12-27(35-5)13-11-26)29(28)32-16-14-31(4)15-17-32/h6-7,10-13,18,25H,8-9,14-17,19-20H2,1-5H3
InChIKeyQROZOENDMDMJBD-UHFFFAOYSA-N
MW473.67 g/mol
LogP4.72
Rot. Bonds8

About N-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine

N-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine (PubChem CID 42878213) has the molecular formula C29H39N5O and a molecular weight of 473.67 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine
PubChem CID42878213
Molecular FormulaC29H39N5O
Molecular Weight473.67 g/mol
Exact Mass473.32
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine
SMILESCOc1ccc(-n2nc(C)c(CN(Cc3cc(C)ccc3C)C3CC3)c2N2CCN(C)CC2)cc1
InChIInChI=1S/C29H39N5O/c1-21-6-7-22(2)24(18-21)19-33(25-8-9-25)20-28-23(3)30-34(26-10-12-27(35-5)13-11-26)29(28)32-16-14-31(4)15-17-32/h6-7,10-13,18,25H,8-9,14-17,19-20H2,1-5H3
InChIKeyQROZOENDMDMJBD-UHFFFAOYSA-N
XLogP4.72
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.67
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine (CID 42878213) is N-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine is COc1ccc(-n2nc(C)c(CN(Cc3cc(C)ccc3C)C3CC3)c2N2CCN(C)CC2)cc1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine?
The InChIKey is QROZOENDMDMJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O/c1-21-6-7-22(2)24(18-21)19-33(25-8-9-25)20-28-23(3)30-34(26-10-12-27(35-5)13-11-26)29(28)32-16-14-31(4)15-17-32/h6-7,10-13,18,25H,8-9,14-17,19-20H2,1-5H3.
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine?
N-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine has a molecular weight of 473.67 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-N-[[1-(4-methoxyphenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 42878213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).