4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C24H24N8 — CID 166072364

IUPAC4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc(-n4cnc5ccccc54)c4cc[nH]c4n3)cc2)CC1
InChIInChI=1S/C24H24N8/c1-30-12-14-31(15-13-30)18-8-6-17(7-9-18)27-24-28-22-19(10-11-25-22)23(29-24)32-16-26-20-4-2-3-5-21(20)32/h2-11,16H,12-15H2,1H3,(H2,25,27,28,29)
InChIKeyWTEKCMGQGGCZAX-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.79
Rot. Bonds4

About 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166072364) has the molecular formula C24H24N8 and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID166072364
Molecular FormulaC24H24N8
Molecular Weight424.51 g/mol
Exact Mass424.21
IUPAC Name4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc(-n4cnc5ccccc54)c4cc[nH]c4n3)cc2)CC1
InChIInChI=1S/C24H24N8/c1-30-12-14-31(15-13-30)18-8-6-17(7-9-18)27-24-28-22-19(10-11-25-22)23(29-24)32-16-26-20-4-2-3-5-21(20)32/h2-11,16H,12-15H2,1H3,(H2,25,27,28,29)
InChIKeyWTEKCMGQGGCZAX-UHFFFAOYSA-N
XLogP3.79
TPSA77.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 78804591
[3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol
CID 68860717
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 25242410
4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 148816833
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 25262454
4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carbaldehyde;ethane
CID 143883161
4-[[4-(4-methylpiperazin-1-yl)quinazolin-2-yl]amino]phenol
CID 769532
5-(7-methyl-1H-indol-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 66637307
4-N-(2,6-dimethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 175425727
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081134
2-anilino-4-(4-methylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 139891033

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 166072364) is 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nc(-n4cnc5ccccc54)c4cc[nH]c4n3)cc2)CC1.
What is the InChIKey of 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is WTEKCMGQGGCZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8/c1-30-12-14-31(15-13-30)18-8-6-17(7-9-18)27-24-28-22-19(10-11-25-22)23(29-24)32-16-26-20-4-2-3-5-21(20)32/h2-11,16H,12-15H2,1H3,(H2,25,27,28,29).
What are the key properties of 4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 424.51 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 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]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 166072364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).