3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile

C27H22N10O — CID 59588094

IUPAC3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(-c4nnn(-c5cccnc5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C27H22N10O/c28-17-19-14-21(16-24(15-19)36-10-12-38-13-11-36)25-7-9-30-27(32-25)31-22-5-3-20(4-6-22)26-33-35-37(34-26)23-2-1-8-29-18-23/h1-9,14-16,18H,10-13H2,(H,30,31,32)
InChIKeyFBJPBZGMHQPNEJ-UHFFFAOYSA-N
MW502.54 g/mol
LogP3.63
Rot. Bonds6

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

3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 59588094) has the molecular formula C27H22N10O and a molecular weight of 502.54 g/mol. Its IUPAC name is 3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile
PubChem CID59588094
Molecular FormulaC27H22N10O
Molecular Weight502.54 g/mol
Exact Mass502.20
IUPAC Name3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(-c4nnn(-c5cccnc5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C27H22N10O/c28-17-19-14-21(16-24(15-19)36-10-12-38-13-11-36)25-7-9-30-27(32-25)31-22-5-3-20(4-6-22)26-33-35-37(34-26)23-2-1-8-29-18-23/h1-9,14-16,18H,10-13H2,(H,30,31,32)
InChIKeyFBJPBZGMHQPNEJ-UHFFFAOYSA-N
XLogP3.63
TPSA130.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 25061946
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CID 59587998
2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile
CID 18517025
morpholin-4-yl-[4-[[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 117078709
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
CID 44627580
2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile
CID 123631731
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 118555520
2-cyano-N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25062228
2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67115632
5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile
CID 67115700

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile (CID 59588094) is 3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(-c4nnn(-c5cccnc5)n4)cc3)n2)cc(N2CCOCC2)c1.
What is the InChIKey of 3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is FBJPBZGMHQPNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N10O/c28-17-19-14-21(16-24(15-19)36-10-12-38-13-11-36)25-7-9-30-27(32-25)31-22-5-3-20(4-6-22)26-33-35-37(34-26)23-2-1-8-29-18-23/h1-9,14-16,18H,10-13H2,(H,30,31,32).
What are the key properties of 3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile?
3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 502.54 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-5-[2-[4-(2-pyridin-3-yltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59588094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).