N,N'-bis[[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl]-N,N'-dimethylmethanediamine

C39H34F2N12 — CID 58824369

IUPACN,N'-bis[[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl]-N,N'-dimethylmethanediamine
SMILESCN(Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1)CN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C39H34F2N12/c1-50(21-24-13-17-52-32(19-24)48-34(26-3-7-28(40)8-4-26)36(52)30-11-15-44-38(42)46-30)23-51(2)22-25-14-18-53-33(20-25)49-35(27-5-9-29(41)10-6-27)37(53)31-12-16-45-39(43)47-31/h3-20H,21-23H2,1-2H3,(H2,42,44,46)(H2,43,45,47)
InChIKeyNYLXNOFAJHYWJQ-UHFFFAOYSA-N
MW708.78 g/mol
LogP6.19
Rot. Bonds10

About N,N'-bis[[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl]-N,N'-dimethylmethanediamine

N,N'-bis[[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl]-N,N'-dimethylmethanediamine (PubChem CID 58824369) has the molecular formula C39H34F2N12 and a molecular weight of 708.78 g/mol. Its IUPAC name is N,N'-bis[[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl]-N,N'-dimethylmethanediamine.

Molecular Properties

Compound NameN,N'-bis[[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl]-N,N'-dimethylmethanediamine
PubChem CID58824369
Molecular FormulaC39H34F2N12
Molecular Weight708.78 g/mol
Exact Mass708.30
IUPAC NameN,N'-bis[[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl]-N,N'-dimethylmethanediamine
SMILESCN(Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1)CN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C39H34F2N12/c1-50(21-24-13-17-52-32(19-24)48-34(26-3-7-28(40)8-4-26)36(52)30-11-15-44-38(42)46-30)23-51(2)22-25-14-18-53-33(20-25)49-35(27-5-9-29(41)10-6-27)37(53)31-12-16-45-39(43)47-31/h3-20H,21-23H2,1-2H3,(H2,42,44,46)(H2,43,45,47)
InChIKeyNYLXNOFAJHYWJQ-UHFFFAOYSA-N
XLogP6.19
TPSA144.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.78
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl]-N,N'-dimethylmethanediamine?
The IUPAC name of N,N'-bis[[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl]-N,N'-dimethylmethanediamine (CID 58824369) is N,N'-bis[[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl]-N,N'-dimethylmethanediamine.
What is the SMILES notation for N,N'-bis[[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl]-N,N'-dimethylmethanediamine?
The canonical SMILES for N,N'-bis[[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl]-N,N'-dimethylmethanediamine is CN(Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1)CN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of N,N'-bis[[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl]-N,N'-dimethylmethanediamine?
The InChIKey is NYLXNOFAJHYWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F2N12/c1-50(21-24-13-17-52-32(19-24)48-34(26-3-7-28(40)8-4-26)36(52)30-11-15-44-38(42)46-30)23-51(2)22-25-14-18-53-33(20-25)49-35(27-5-9-29(41)10-6-27)37(53)31-12-16-45-39(43)47-31/h3-20H,21-23H2,1-2H3,(H2,42,44,46)(H2,43,45,47).
What are the key properties of N,N'-bis[[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl]-N,N'-dimethylmethanediamine?
N,N'-bis[[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl]-N,N'-dimethylmethanediamine has a molecular weight of 708.78 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl]-N,N'-dimethylmethanediamine is sourced from PubChem (CID 58824369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).