6-[7-[3-(azetidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine

C28H30N8O — CID 155587846

IUPAC6-[7-[3-(azetidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine
SMILESCn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCN6CCC6)ccn45)ncn3)cc2)cn1
InChIInChI=1S/C28H30N8O/c1-34-19-23(17-33-34)22-6-4-21(5-7-22)16-29-27-15-25(31-20-32-27)26-18-30-28-14-24(8-12-36(26)28)37-13-3-11-35-9-2-10-35/h4-8,12,14-15,17-20H,2-3,9-11,13,16H2,1H3,(H,29,31,32)
InChIKeyKMJRULRENISKIC-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.28
Rot. Bonds10

About 6-[7-[3-(azetidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine

6-[7-[3-(azetidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 155587846) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is 6-[7-[3-(azetidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[7-[3-(azetidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine
PubChem CID155587846
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC Name6-[7-[3-(azetidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine
SMILESCn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCN6CCC6)ccn45)ncn3)cc2)cn1
InChIInChI=1S/C28H30N8O/c1-34-19-23(17-33-34)22-6-4-21(5-7-22)16-29-27-15-25(31-20-32-27)26-18-30-28-14-24(8-12-36(26)28)37-13-3-11-35-9-2-10-35/h4-8,12,14-15,17-20H,2-3,9-11,13,16H2,1H3,(H,29,31,32)
InChIKeyKMJRULRENISKIC-UHFFFAOYSA-N
XLogP4.28
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.28
H-Bond Donors ≤ 51
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 6-[7-[3-(azetidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-[7-[3-(azetidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine (CID 155587846) is 6-[7-[3-(azetidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[7-[3-(azetidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-[7-[3-(azetidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine is Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCCN6CCC6)ccn45)ncn3)cc2)cn1.
What is the InChIKey of 6-[7-[3-(azetidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is KMJRULRENISKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c1-34-19-23(17-33-34)22-6-4-21(5-7-22)16-29-27-15-25(31-20-32-27)26-18-30-28-14-24(8-12-36(26)28)37-13-3-11-35-9-2-10-35/h4-8,12,14-15,17-20H,2-3,9-11,13,16H2,1H3,(H,29,31,32).
What are the key properties of 6-[7-[3-(azetidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine?
6-[7-[3-(azetidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 494.60 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[3-(azetidin-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 155587846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).