N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide

C25H30N6O — CID 46416964

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)c1cccc(Nc2ncccn2)c1
InChIInChI=1S/C25H30N6O/c32-24(22-9-4-10-23(19-22)29-25-27-11-5-12-28-25)26-13-6-14-30-15-17-31(18-16-30)20-21-7-2-1-3-8-21/h1-5,7-12,19H,6,13-18,20H2,(H,26,32)(H,27,28,29)
InChIKeyTXEGXAZCSCPFHH-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.16
Rot. Bonds9

About N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide (PubChem CID 46416964) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide
PubChem CID46416964
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)c1cccc(Nc2ncccn2)c1
InChIInChI=1S/C25H30N6O/c32-24(22-9-4-10-23(19-22)29-25-27-11-5-12-28-25)26-13-6-14-30-15-17-31(18-16-30)20-21-7-2-1-3-8-21/h1-5,7-12,19H,6,13-18,20H2,(H,26,32)(H,27,28,29)
InChIKeyTXEGXAZCSCPFHH-UHFFFAOYSA-N
XLogP3.16
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.16
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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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 46605705
N-[4-(4-benzylpiperazin-1-yl)butyl]pyridine-2-carboxamide
CID 55932888
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 50826704
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958075
N-(1-benzylpiperidin-4-yl)-3-[(5-phenylpyrimidin-2-yl)amino]benzamide
CID 164590008
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 46410731
N-[3-(4-benzylpiperazin-1-yl)propyl]indolizine-2-carboxamide
CID 46388331
5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353979
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(morpholin-4-ylmethyl)benzamide
CID 99957182
N-(3-morpholin-4-ylpropyl)-3-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 50783731
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067547
3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 70512568

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide (CID 46416964) is N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide is O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1cccc(Nc2ncccn2)c1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide?
The InChIKey is TXEGXAZCSCPFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O/c32-24(22-9-4-10-23(19-22)29-25-27-11-5-12-28-25)26-13-6-14-30-15-17-31(18-16-30)20-21-7-2-1-3-8-21/h1-5,7-12,19H,6,13-18,20H2,(H,26,32)(H,27,28,29).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide has a molecular weight of 430.56 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide is sourced from PubChem (CID 46416964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).