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

C29H29N7O2 — CID 11432161

IUPAC4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCOc1ccccc1Oc1nc2ccccc2n1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C29H29N7O2/c1-34-17-19-35(20-18-34)22-13-11-21(12-14-22)31-28-30-16-15-27(33-28)36-24-8-4-3-7-23(24)32-29(36)38-26-10-6-5-9-25(26)37-2/h3-16H,17-20H2,1-2H3,(H,30,31,33)
InChIKeyNUBKOOGAUIIDJV-UHFFFAOYSA-N
MW507.60 g/mol
LogP5.11
Rot. Bonds7

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

4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 11432161) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID11432161
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Name4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCOc1ccccc1Oc1nc2ccccc2n1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C29H29N7O2/c1-34-17-19-35(20-18-34)22-13-11-21(12-14-22)31-28-30-16-15-27(33-28)36-24-8-4-3-7-23(24)32-29(36)38-26-10-6-5-9-25(26)37-2/h3-16H,17-20H2,1-2H3,(H,30,31,33)
InChIKeyNUBKOOGAUIIDJV-UHFFFAOYSA-N
XLogP5.11
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 11432161) is 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is COc1ccccc1Oc1nc2ccccc2n1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is NUBKOOGAUIIDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-34-17-19-35(20-18-34)22-13-11-21(12-14-22)31-28-30-16-15-27(33-28)36-24-8-4-3-7-23(24)32-29(36)38-26-10-6-5-9-25(26)37-2/h3-16H,17-20H2,1-2H3,(H,30,31,33).
What are the key properties of 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 507.60 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 11432161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).