4-butoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

C26H31N5O2 — CID 27621677

IUPAC4-butoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1
InChIInChI=1S/C26H31N5O2/c1-3-4-17-33-23-13-7-20(8-14-23)25(32)28-21-9-11-22(12-10-21)29-26-27-19(2)18-24(30-26)31-15-5-6-16-31/h7-14,18H,3-6,15-17H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyKBBPWTADIBAXBG-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.56
Rot. Bonds9

About 4-butoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-butoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 27621677) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-butoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID27621677
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name4-butoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1
InChIInChI=1S/C26H31N5O2/c1-3-4-17-33-23-13-7-20(8-14-23)25(32)28-21-9-11-22(12-10-21)29-26-27-19(2)18-24(30-26)31-15-5-6-16-31/h7-14,18H,3-6,15-17H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyKBBPWTADIBAXBG-UHFFFAOYSA-N
XLogP5.56
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-butoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 27621677) is 4-butoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-butoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is CCCCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1.
What is the InChIKey of 4-butoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is KBBPWTADIBAXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-3-4-17-33-23-13-7-20(8-14-23)25(32)28-21-9-11-22(12-10-21)29-26-27-19(2)18-24(30-26)31-15-5-6-16-31/h7-14,18H,3-6,15-17H2,1-2H3,(H,28,32)(H,27,29,30).
What are the key properties of 4-butoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
4-butoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 445.57 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 27621677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).