3-morpholin-4-yl-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

C28H23N9O — CID 25222587

IUPAC3-morpholin-4-yl-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C28H23N9O/c29-18-20-15-21(17-24(16-20)36-11-13-38-14-12-36)25-8-10-31-28(34-25)33-22-4-6-23(7-5-22)37-19-32-27(35-37)26-3-1-2-9-30-26/h1-10,15-17,19H,11-14H2,(H,31,33,34)
InChIKeyVFBUSLHLJVREKP-UHFFFAOYSA-N
MW501.55 g/mol
LogP4.24
Rot. Bonds6

About 3-morpholin-4-yl-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

3-morpholin-4-yl-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 25222587) has the molecular formula C28H23N9O and a molecular weight of 501.55 g/mol. Its IUPAC name is 3-morpholin-4-yl-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-morpholin-4-yl-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
PubChem CID25222587
Molecular FormulaC28H23N9O
Molecular Weight501.55 g/mol
Exact Mass501.20
IUPAC Name3-morpholin-4-yl-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C28H23N9O/c29-18-20-15-21(17-24(16-20)36-11-13-38-14-12-36)25-8-10-31-28(34-25)33-22-4-6-23(7-5-22)37-19-32-27(35-37)26-3-1-2-9-30-26/h1-10,15-17,19H,11-14H2,(H,31,33,34)
InChIKeyVFBUSLHLJVREKP-UHFFFAOYSA-N
XLogP4.24
TPSA117.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Apy0201
CID 56927660
Bay-41-8543
CID 9953906
N-[(2z)-4-(3-Fluoro-5-Morpholin-4-Ylphenyl)pyrimidin-2(1h)-Ylidene]-4-(3-Morpholin-4-Yl-1h-1,2,4-Triazol-1-Yl)aniline
CID 25222038
Pyrazolo pyrimidine, 5r
CID 44520822
4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
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US10954216, Example 15
CID 142395452
US8962609, Dmx-16
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N-butyl-4-[2-(4-fluorophenyl)-7-morpholino-pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 5275713
3-[3-(Trifluoromethyl)phenyl]-4-[2-[[(S)-alpha-methylbenzyl]amino]-4-pyrimidinyl]-6-morpholinopyridazine
CID 10207537
N3-(2,6-dimethylphenyl)-1-(2-morpholinoethyl)-N6-phenyl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 16048974
N-[1-(3-Fluoro-benzyl)-1H-indazol-5-yl]-5-[morpholin-4-yliminomethyl]-pyrimidine-4,6-diamine
CID 24897277
N-(4-(1H-1,2,3-Triazol-1-yl)phenyl)-4-(3-morpholinophenyl)-pyrimidin-2-amine
CID 44627580

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-morpholin-4-yl-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (CID 25222587) is 3-morpholin-4-yl-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-morpholin-4-yl-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-morpholin-4-yl-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)n2)cc(N2CCOCC2)c1.
What is the InChIKey of 3-morpholin-4-yl-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is VFBUSLHLJVREKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N9O/c29-18-20-15-21(17-24(16-20)36-11-13-38-14-12-36)25-8-10-31-28(34-25)33-22-4-6-23(7-5-22)37-19-32-27(35-37)26-3-1-2-9-30-26/h1-10,15-17,19H,11-14H2,(H,31,33,34).
What are the key properties of 3-morpholin-4-yl-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
3-morpholin-4-yl-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 501.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 25222587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).