3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine

C30H27ClN10O2 — CID 70671823

IUPAC3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine
SMILESNc1c(-c2ccc(Oc3nc(Nc4cccc(Cl)c4)nc(N4CCOCC4)n3)cc2)c(N)c2nc3ccccc3n2c1N
InChIInChI=1S/C30H27ClN10O2/c31-18-4-3-5-19(16-18)35-28-37-29(40-12-14-42-15-13-40)39-30(38-28)43-20-10-8-17(9-11-20)23-24(32)26(34)41-22-7-2-1-6-21(22)36-27(41)25(23)33/h1-11,16H,12-15,32-34H2,(H,35,37,38,39)
InChIKeyJWDJNTIUWJPFFU-UHFFFAOYSA-N
MW595.07 g/mol
LogP5.11
Rot. Bonds6

About 3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine

3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine (PubChem CID 70671823) has the molecular formula C30H27ClN10O2 and a molecular weight of 595.07 g/mol. Its IUPAC name is 3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine.

Molecular Properties

Compound Name3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine
PubChem CID70671823
Molecular FormulaC30H27ClN10O2
Molecular Weight595.07 g/mol
Exact Mass594.20
IUPAC Name3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine
SMILESNc1c(-c2ccc(Oc3nc(Nc4cccc(Cl)c4)nc(N4CCOCC4)n3)cc2)c(N)c2nc3ccccc3n2c1N
InChIInChI=1S/C30H27ClN10O2/c31-18-4-3-5-19(16-18)35-28-37-29(40-12-14-42-15-13-40)39-30(38-28)43-20-10-8-17(9-11-20)23-24(32)26(34)41-22-7-2-1-6-21(22)36-27(41)25(23)33/h1-11,16H,12-15,32-34H2,(H,35,37,38,39)
InChIKeyJWDJNTIUWJPFFU-UHFFFAOYSA-N
XLogP5.11
TPSA167.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.07
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine?
The IUPAC name of 3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine (CID 70671823) is 3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine.
What is the SMILES notation for 3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine?
The canonical SMILES for 3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine is Nc1c(-c2ccc(Oc3nc(Nc4cccc(Cl)c4)nc(N4CCOCC4)n3)cc2)c(N)c2nc3ccccc3n2c1N.
What is the InChIKey of 3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine?
The InChIKey is JWDJNTIUWJPFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN10O2/c31-18-4-3-5-19(16-18)35-28-37-29(40-12-14-42-15-13-40)39-30(38-28)43-20-10-8-17(9-11-20)23-24(32)26(34)41-22-7-2-1-6-21(22)36-27(41)25(23)33/h1-11,16H,12-15,32-34H2,(H,35,37,38,39).
What are the key properties of 3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine?
3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine has a molecular weight of 595.07 g/mol, XLogP of 5.11, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]phenyl]pyrido[1,2-a]benzimidazole-1,2,4-triamine is sourced from PubChem (CID 70671823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).