4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-[methyl-[2-[(2-methylpyrazol-3-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxamide

C33H39N7O3 — CID 142213345

IUPAC4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-[methyl-[2-[(2-methylpyrazol-3-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxamide
SMILESCc1cc(C(=O)N(C)c2ccccc2Nc2ccnn2C)ccc1CNC(=O)N1CCN(Cc2cccc(CO)c2)CC1
InChIInChI=1S/C33H39N7O3/c1-24-19-27(32(42)37(2)30-10-5-4-9-29(30)36-31-13-14-35-38(31)3)11-12-28(24)21-34-33(43)40-17-15-39(16-18-40)22-25-7-6-8-26(20-25)23-41/h4-14,19-20,36,41H,15-18,21-23H2,1-3H3,(H,34,43)
InChIKeyPXGWLTWTXDBLKR-UHFFFAOYSA-N
MW581.72 g/mol
LogP4.27
Rot. Bonds9

About 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-[methyl-[2-[(2-methylpyrazol-3-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxamide

4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-[methyl-[2-[(2-methylpyrazol-3-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxamide (PubChem CID 142213345) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-[methyl-[2-[(2-methylpyrazol-3-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-[methyl-[2-[(2-methylpyrazol-3-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxamide
PubChem CID142213345
Molecular FormulaC33H39N7O3
Molecular Weight581.72 g/mol
Exact Mass581.31
IUPAC Name4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-[methyl-[2-[(2-methylpyrazol-3-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxamide
SMILESCc1cc(C(=O)N(C)c2ccccc2Nc2ccnn2C)ccc1CNC(=O)N1CCN(Cc2cccc(CO)c2)CC1
InChIInChI=1S/C33H39N7O3/c1-24-19-27(32(42)37(2)30-10-5-4-9-29(30)36-31-13-14-35-38(31)3)11-12-28(24)21-34-33(43)40-17-15-39(16-18-40)22-25-7-6-8-26(20-25)23-41/h4-14,19-20,36,41H,15-18,21-23H2,1-3H3,(H,34,43)
InChIKeyPXGWLTWTXDBLKR-UHFFFAOYSA-N
XLogP4.27
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.72
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-[methyl-[2-[(2-methylpyrazol-3-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-[methyl-[2-[(2-methylpyrazol-3-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxamide (CID 142213345) is 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-[methyl-[2-[(2-methylpyrazol-3-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-[methyl-[2-[(2-methylpyrazol-3-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-[methyl-[2-[(2-methylpyrazol-3-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxamide is Cc1cc(C(=O)N(C)c2ccccc2Nc2ccnn2C)ccc1CNC(=O)N1CCN(Cc2cccc(CO)c2)CC1.
What is the InChIKey of 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-[methyl-[2-[(2-methylpyrazol-3-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is PXGWLTWTXDBLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-24-19-27(32(42)37(2)30-10-5-4-9-29(30)36-31-13-14-35-38(31)3)11-12-28(24)21-34-33(43)40-17-15-39(16-18-40)22-25-7-6-8-26(20-25)23-41/h4-14,19-20,36,41H,15-18,21-23H2,1-3H3,(H,34,43).
What are the key properties of 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-[methyl-[2-[(2-methylpyrazol-3-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxamide?
4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-[methyl-[2-[(2-methylpyrazol-3-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 581.72 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-[methyl-[2-[(2-methylpyrazol-3-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 142213345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).