2-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methylamino]acetonitrile

C23H24N6O — CID 25062226

IUPAC2-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methylamino]acetonitrile
SMILESN#CCNCc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C23H24N6O/c24-9-11-25-17-18-2-1-3-19(16-18)22-8-10-26-23(28-22)27-20-4-6-21(7-5-20)29-12-14-30-15-13-29/h1-8,10,16,25H,11-15,17H2,(H,26,27,28)
InChIKeyMJIQGRRGRNUPCX-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.34
Rot. Bonds7

About 2-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methylamino]acetonitrile

2-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methylamino]acetonitrile (PubChem CID 25062226) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methylamino]acetonitrile
PubChem CID25062226
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name2-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methylamino]acetonitrile
SMILESN#CCNCc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C23H24N6O/c24-9-11-25-17-18-2-1-3-19(16-18)22-8-10-26-23(28-22)27-20-4-6-21(7-5-20)29-12-14-30-15-13-29/h1-8,10,16,25H,11-15,17H2,(H,26,27,28)
InChIKeyMJIQGRRGRNUPCX-UHFFFAOYSA-N
XLogP3.34
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methylamino]acetonitrile?
The IUPAC name of 2-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methylamino]acetonitrile (CID 25062226) is 2-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methylamino]acetonitrile.
What is the SMILES notation for 2-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methylamino]acetonitrile?
The canonical SMILES for 2-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methylamino]acetonitrile is N#CCNCc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of 2-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methylamino]acetonitrile?
The InChIKey is MJIQGRRGRNUPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c24-9-11-25-17-18-2-1-3-19(16-18)22-8-10-26-23(28-22)27-20-4-6-21(7-5-20)29-12-14-30-15-13-29/h1-8,10,16,25H,11-15,17H2,(H,26,27,28).
What are the key properties of 2-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methylamino]acetonitrile?
2-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methylamino]acetonitrile has a molecular weight of 400.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methylamino]acetonitrile is sourced from PubChem (CID 25062226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).