7-[3-(3-chloro-4-morpholin-4-ylanilino)phenyl]-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine

C31H32ClN7O4 — CID 11376904

IUPAC7-[3-(3-chloro-4-morpholin-4-ylanilino)phenyl]-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
SMILESCOc1cc(Nc2ncc3c(C)nc(-c4cccc(Nc5ccc(N6CCOCC6)c(Cl)c5)c4)n3n2)cc(OC)c1OC
InChIInChI=1S/C31H32ClN7O4/c1-19-26-18-33-31(36-23-16-27(40-2)29(42-4)28(17-23)41-3)37-39(26)30(34-19)20-6-5-7-21(14-20)35-22-8-9-25(24(32)15-22)38-10-12-43-13-11-38/h5-9,14-18,35H,10-13H2,1-4H3,(H,36,37)
InChIKeyAVVZHINMCSCTIL-UHFFFAOYSA-N
MW602.10 g/mol
LogP6.10
Rot. Bonds9

About 7-[3-(3-chloro-4-morpholin-4-ylanilino)phenyl]-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine

7-[3-(3-chloro-4-morpholin-4-ylanilino)phenyl]-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine (PubChem CID 11376904) has the molecular formula C31H32ClN7O4 and a molecular weight of 602.10 g/mol. Its IUPAC name is 7-[3-(3-chloro-4-morpholin-4-ylanilino)phenyl]-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name7-[3-(3-chloro-4-morpholin-4-ylanilino)phenyl]-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
PubChem CID11376904
Molecular FormulaC31H32ClN7O4
Molecular Weight602.10 g/mol
Exact Mass601.22
IUPAC Name7-[3-(3-chloro-4-morpholin-4-ylanilino)phenyl]-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
SMILESCOc1cc(Nc2ncc3c(C)nc(-c4cccc(Nc5ccc(N6CCOCC6)c(Cl)c5)c4)n3n2)cc(OC)c1OC
InChIInChI=1S/C31H32ClN7O4/c1-19-26-18-33-31(36-23-16-27(40-2)29(42-4)28(17-23)41-3)37-39(26)30(34-19)20-6-5-7-21(14-20)35-22-8-9-25(24(32)15-22)38-10-12-43-13-11-38/h5-9,14-18,35H,10-13H2,1-4H3,(H,36,37)
InChIKeyAVVZHINMCSCTIL-UHFFFAOYSA-N
XLogP6.10
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.10
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-chloro-4-morpholin-4-ylanilino)phenyl]-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 7-[3-(3-chloro-4-morpholin-4-ylanilino)phenyl]-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine (CID 11376904) is 7-[3-(3-chloro-4-morpholin-4-ylanilino)phenyl]-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 7-[3-(3-chloro-4-morpholin-4-ylanilino)phenyl]-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 7-[3-(3-chloro-4-morpholin-4-ylanilino)phenyl]-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine is COc1cc(Nc2ncc3c(C)nc(-c4cccc(Nc5ccc(N6CCOCC6)c(Cl)c5)c4)n3n2)cc(OC)c1OC.
What is the InChIKey of 7-[3-(3-chloro-4-morpholin-4-ylanilino)phenyl]-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine?
The InChIKey is AVVZHINMCSCTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O4/c1-19-26-18-33-31(36-23-16-27(40-2)29(42-4)28(17-23)41-3)37-39(26)30(34-19)20-6-5-7-21(14-20)35-22-8-9-25(24(32)15-22)38-10-12-43-13-11-38/h5-9,14-18,35H,10-13H2,1-4H3,(H,36,37).
What are the key properties of 7-[3-(3-chloro-4-morpholin-4-ylanilino)phenyl]-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine?
7-[3-(3-chloro-4-morpholin-4-ylanilino)phenyl]-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine has a molecular weight of 602.10 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-chloro-4-morpholin-4-ylanilino)phenyl]-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 11376904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).