[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoyl]imino-(pyridin-3-ylmethylimino)azanium

C27H25N8O2+ — CID 174829221

IUPAC[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoyl]imino-(pyridin-3-ylmethylimino)azanium
SMILESO=C(N=[N+]=NCc1cccnc1)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C27H24N8O2/c36-26(33-34-30-19-20-2-1-12-28-18-20)22-5-3-21(4-6-22)25-11-13-29-27(32-25)31-23-7-9-24(10-8-23)35-14-16-37-17-15-35/h1-13,18H,14-17,19H2/p+1
InChIKeyDKAQGPACBKCHES-UHFFFAOYSA-O
MW493.55 g/mol
LogP4.43
Rot. Bonds7

About [4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoyl]imino-(pyridin-3-ylmethylimino)azanium

[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoyl]imino-(pyridin-3-ylmethylimino)azanium (PubChem CID 174829221) has the molecular formula C27H25N8O2+ and a molecular weight of 493.55 g/mol. Its IUPAC name is [4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoyl]imino-(pyridin-3-ylmethylimino)azanium.

Molecular Properties

Compound Name[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoyl]imino-(pyridin-3-ylmethylimino)azanium
PubChem CID174829221
Molecular FormulaC27H25N8O2+
Molecular Weight493.55 g/mol
Exact Mass493.21
IUPAC Name[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoyl]imino-(pyridin-3-ylmethylimino)azanium
SMILESO=C(N=[N+]=NCc1cccnc1)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C27H24N8O2/c36-26(33-34-30-19-20-2-1-12-28-18-20)22-5-3-21(4-6-22)25-11-13-29-27(32-25)31-23-7-9-24(10-8-23)35-14-16-37-17-15-35/h1-13,18H,14-17,19H2/p+1
InChIKeyDKAQGPACBKCHES-UHFFFAOYSA-O
XLogP4.43
TPSA119.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
morpholin-4-yl-[4-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 117078709
N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 25060415
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242
2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile
CID 123631731
[[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid
CID 174579818
(2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide
CID 69021858
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
CID 159909500
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoyl]imino-(pyridin-3-ylmethylimino)azanium?
The IUPAC name of [4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoyl]imino-(pyridin-3-ylmethylimino)azanium (CID 174829221) is [4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoyl]imino-(pyridin-3-ylmethylimino)azanium.
What is the SMILES notation for [4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoyl]imino-(pyridin-3-ylmethylimino)azanium?
The canonical SMILES for [4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoyl]imino-(pyridin-3-ylmethylimino)azanium is O=C(N=[N+]=NCc1cccnc1)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of [4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoyl]imino-(pyridin-3-ylmethylimino)azanium?
The InChIKey is DKAQGPACBKCHES-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24N8O2/c36-26(33-34-30-19-20-2-1-12-28-18-20)22-5-3-21(4-6-22)25-11-13-29-27(32-25)31-23-7-9-24(10-8-23)35-14-16-37-17-15-35/h1-13,18H,14-17,19H2/p+1.
What are the key properties of [4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoyl]imino-(pyridin-3-ylmethylimino)azanium?
[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoyl]imino-(pyridin-3-ylmethylimino)azanium has a molecular weight of 493.55 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoyl]imino-(pyridin-3-ylmethylimino)azanium is sourced from PubChem (CID 174829221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).