4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine

C26H30N8O2 — CID 59698640

IUPAC4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine
SMILESCOc1cncc(-c2ncc(-c3ccnc(Nc4cccc(OCCCN5CCNCC5)c4)n3)[nH]2)c1
InChIInChI=1S/C26H30N8O2/c1-35-22-14-19(16-28-17-22)25-30-18-24(32-25)23-6-7-29-26(33-23)31-20-4-2-5-21(15-20)36-13-3-10-34-11-8-27-9-12-34/h2,4-7,14-18,27H,3,8-13H2,1H3,(H,30,32)(H,29,31,33)
InChIKeyQXBKSFLRHMVIDY-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.36
Rot. Bonds10

About 4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine

4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine (PubChem CID 59698640) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine
PubChem CID59698640
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine
SMILESCOc1cncc(-c2ncc(-c3ccnc(Nc4cccc(OCCCN5CCNCC5)c4)n3)[nH]2)c1
InChIInChI=1S/C26H30N8O2/c1-35-22-14-19(16-28-17-22)25-30-18-24(32-25)23-6-7-29-26(33-23)31-20-4-2-5-21(15-20)36-13-3-10-34-11-8-27-9-12-34/h2,4-7,14-18,27H,3,8-13H2,1H3,(H,30,32)(H,29,31,33)
InChIKeyQXBKSFLRHMVIDY-UHFFFAOYSA-N
XLogP3.36
TPSA113.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine (CID 59698640) is 4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine is COc1cncc(-c2ncc(-c3ccnc(Nc4cccc(OCCCN5CCNCC5)c4)n3)[nH]2)c1.
What is the InChIKey of 4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine?
The InChIKey is QXBKSFLRHMVIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-35-22-14-19(16-28-17-22)25-30-18-24(32-25)23-6-7-29-26(33-23)31-20-4-2-5-21(15-20)36-13-3-10-34-11-8-27-9-12-34/h2,4-7,14-18,27H,3,8-13H2,1H3,(H,30,32)(H,29,31,33).
What are the key properties of 4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine?
4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine has a molecular weight of 486.58 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-N-[3-(3-piperazin-1-ylpropoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 59698640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).