N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine

C30H33N9O — CID 155587522

IUPACN-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
SMILESC/N=C/C(=C\N)c1ccc(CNc2cc(-c3cnc4cc(OCCN5C=C6CC5CN6C)ccn34)ncn2)cc1
InChIInChI=1S/C30H33N9O/c1-32-16-23(14-31)22-5-3-21(4-6-22)15-33-29-13-27(35-20-36-29)28-17-34-30-12-26(7-8-39(28)30)40-10-9-38-19-24-11-25(38)18-37(24)2/h3-8,12-14,16-17,19-20,25H,9-11,15,18,31H2,1-2H3,(H,33,35,36)/b23-14+,32-16+
InChIKeyCUMYNQGCOMGCGA-PFOBFHDASA-N
MW535.66 g/mol
LogP3.64
Rot. Bonds10

About N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine

N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine (PubChem CID 155587522) has the molecular formula C30H33N9O and a molecular weight of 535.66 g/mol. Its IUPAC name is N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
PubChem CID155587522
Molecular FormulaC30H33N9O
Molecular Weight535.66 g/mol
Exact Mass535.28
IUPAC NameN-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
SMILESC/N=C/C(=C\N)c1ccc(CNc2cc(-c3cnc4cc(OCCN5C=C6CC5CN6C)ccn34)ncn2)cc1
InChIInChI=1S/C30H33N9O/c1-32-16-23(14-31)22-5-3-21(4-6-22)15-33-29-13-27(35-20-36-29)28-17-34-30-12-26(7-8-39(28)30)40-10-9-38-19-24-11-25(38)18-37(24)2/h3-8,12-14,16-17,19-20,25H,9-11,15,18,31H2,1-2H3,(H,33,35,36)/b23-14+,32-16+
InChIKeyCUMYNQGCOMGCGA-PFOBFHDASA-N
XLogP3.64
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?
The IUPAC name of N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine (CID 155587522) is N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine is C/N=C/C(=C\N)c1ccc(CNc2cc(-c3cnc4cc(OCCN5C=C6CC5CN6C)ccn34)ncn2)cc1.
What is the InChIKey of N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?
The InChIKey is CUMYNQGCOMGCGA-PFOBFHDASA-N. The full InChI is InChI=1S/C30H33N9O/c1-32-16-23(14-31)22-5-3-21(4-6-22)15-33-29-13-27(35-20-36-29)28-17-34-30-12-26(7-8-39(28)30)40-10-9-38-19-24-11-25(38)18-37(24)2/h3-8,12-14,16-17,19-20,25H,9-11,15,18,31H2,1-2H3,(H,33,35,36)/b23-14+,32-16+.
What are the key properties of N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?
N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine has a molecular weight of 535.66 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methyl]-6-[7-[2-(5-methyl-2,5-diazabicyclo[2.2.1]hept-3-en-2-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 155587522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).