4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

C27H30Cl2N8 — CID 148816833

IUPAC4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
SMILESCN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(-n5cnc6ccccc65)n4)cc3Cl)CC2)CC1
InChIInChI=1S/C27H30Cl2N8/c1-34-12-14-35(15-13-34)20-8-10-36(11-9-20)24-7-6-19(16-21(24)28)32-27-30-17-22(29)26(33-27)37-18-31-23-4-2-3-5-25(23)37/h2-7,16-18,20H,8-15H2,1H3,(H,30,32,33)
InChIKeyOQZNQIILDUIIQH-UHFFFAOYSA-N
MW537.50 g/mol
LogP5.08
Rot. Bonds5

About 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 148816833) has the molecular formula C27H30Cl2N8 and a molecular weight of 537.50 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
PubChem CID148816833
Molecular FormulaC27H30Cl2N8
Molecular Weight537.50 g/mol
Exact Mass536.20
IUPAC Name4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
SMILESCN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(-n5cnc6ccccc65)n4)cc3Cl)CC2)CC1
InChIInChI=1S/C27H30Cl2N8/c1-34-12-14-35(15-13-34)20-8-10-36(11-9-20)24-7-6-19(16-21(24)28)32-27-30-17-22(29)26(33-27)37-18-31-23-4-2-3-5-25(23)37/h2-7,16-18,20H,8-15H2,1H3,(H,30,32,33)
InChIKeyOQZNQIILDUIIQH-UHFFFAOYSA-N
XLogP5.08
TPSA65.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylindol-3-yl)pyrimidin-2-amine
CID 151307985
5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-amine
CID 151381875
5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-cyclohexylsulfinylindol-3-yl)pyrimidin-2-amine
CID 154934172
5-chloro-2-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-methylsulfonylcyclopropyl)phenyl]pyrimidine-2,4-diamine
CID 162715760
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 175205729
5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
CID 169085574
5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 163206458
4-(benzimidazol-1-yl)-5-chloro-N-ethylpyrimidin-2-amine
CID 80853710
N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395140
N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547356
4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 166072364
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(oxolan-3-yloxy)phenyl]pyrimidine-2,4-diamine
CID 175211970

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (CID 148816833) is 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(-n5cnc6ccccc65)n4)cc3Cl)CC2)CC1.
What is the InChIKey of 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is OQZNQIILDUIIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N8/c1-34-12-14-35(15-13-34)20-8-10-36(11-9-20)24-7-6-19(16-21(24)28)32-27-30-17-22(29)26(33-27)37-18-31-23-4-2-3-5-25(23)37/h2-7,16-18,20H,8-15H2,1H3,(H,30,32,33).
What are the key properties of 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 537.50 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 148816833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).