5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile

C25H24N8OS — CID 59491738

IUPAC5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile
SMILESN#Cc1c(N)ncn1Cc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C25H24N8OS/c26-15-22-24(27)29-17-33(22)16-18-1-7-21(8-2-18)35-23-9-10-28-25(31-23)30-19-3-5-20(6-4-19)32-11-13-34-14-12-32/h1-10,17H,11-14,16,27H2,(H,28,30,31)
InChIKeyBSQCVRKNUASENX-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.91
Rot. Bonds7

About 5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile

5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile (PubChem CID 59491738) has the molecular formula C25H24N8OS and a molecular weight of 484.59 g/mol. Its IUPAC name is 5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile
PubChem CID59491738
Molecular FormulaC25H24N8OS
Molecular Weight484.59 g/mol
Exact Mass484.18
IUPAC Name5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile
SMILESN#Cc1c(N)ncn1Cc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C25H24N8OS/c26-15-22-24(27)29-17-33(22)16-18-1-7-21(8-2-18)35-23-9-10-28-25(31-23)30-19-3-5-20(6-4-19)32-11-13-34-14-12-32/h1-10,17H,11-14,16,27H2,(H,28,30,31)
InChIKeyBSQCVRKNUASENX-UHFFFAOYSA-N
XLogP3.91
TPSA117.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile
CID 59491496
1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile
CID 59491547
2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide
CID 59491631
4-[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]phenyl]sulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 143728199
(Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491739
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491673
N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine
CID 59491569
2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491477
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide
CID 59491805
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491751
2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 25061946

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile (CID 59491738) is 5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile is N#Cc1c(N)ncn1Cc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of 5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile?
The InChIKey is BSQCVRKNUASENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8OS/c26-15-22-24(27)29-17-33(22)16-18-1-7-21(8-2-18)35-23-9-10-28-25(31-23)30-19-3-5-20(6-4-19)32-11-13-34-14-12-32/h1-10,17H,11-14,16,27H2,(H,28,30,31).
What are the key properties of 5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile?
5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile has a molecular weight of 484.59 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile is sourced from PubChem (CID 59491738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).