4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C22H23N7 — CID 129086080

IUPAC4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(-n4cnc5ccccc54)n3)cc2)CC1
InChIInChI=1S/C22H23N7/c1-27-12-14-28(15-13-27)18-8-6-17(7-9-18)25-22-23-11-10-21(26-22)29-16-24-19-4-2-3-5-20(19)29/h2-11,16H,12-15H2,1H3,(H,23,25,26)
InChIKeyPKNYSRZASLOREC-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.31
Rot. Bonds4

About 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 129086080) has the molecular formula C22H23N7 and a molecular weight of 385.48 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID129086080
Molecular FormulaC22H23N7
Molecular Weight385.48 g/mol
Exact Mass385.20
IUPAC Name4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(-n4cnc5ccccc54)n3)cc2)CC1
InChIInChI=1S/C22H23N7/c1-27-12-14-28(15-13-27)18-8-6-17(7-9-18)25-22-23-11-10-21(26-22)29-16-24-19-4-2-3-5-20(19)29/h2-11,16H,12-15H2,1H3,(H,23,25,26)
InChIKeyPKNYSRZASLOREC-UHFFFAOYSA-N
XLogP3.31
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 129086080) is 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nccc(-n4cnc5ccccc54)n3)cc2)CC1.
What is the InChIKey of 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is PKNYSRZASLOREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7/c1-27-12-14-28(15-13-27)18-8-6-17(7-9-18)25-22-23-11-10-21(26-22)29-16-24-19-4-2-3-5-20(19)29/h2-11,16H,12-15H2,1H3,(H,23,25,26).
What are the key properties of 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 385.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 129086080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).