3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile

C24H21N5O — CID 153196687

IUPAC3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(Cc3ccc(N4CCOCC4)cc3)nc3c2N=CC3)c1
InChIInChI=1S/C24H21N5O/c25-16-18-2-1-3-19(14-18)23-24-21(8-9-26-24)27-22(28-23)15-17-4-6-20(7-5-17)29-10-12-30-13-11-29/h1-7,9,14H,8,10-13,15H2
InChIKeyWJCOVDOEXYSGKQ-UHFFFAOYSA-N
MW395.47 g/mol
LogP3.70
Rot. Bonds4

About 3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile

3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile (PubChem CID 153196687) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is 3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
PubChem CID153196687
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(Cc3ccc(N4CCOCC4)cc3)nc3c2N=CC3)c1
InChIInChI=1S/C24H21N5O/c25-16-18-2-1-3-19(14-18)23-24-21(8-9-26-24)27-22(28-23)15-17-4-6-20(7-5-17)29-10-12-30-13-11-29/h1-7,9,14H,8,10-13,15H2
InChIKeyWJCOVDOEXYSGKQ-UHFFFAOYSA-N
XLogP3.70
TPSA74.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 146915900
3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile
CID 46225308
4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
CID 11068507
4-(4-benzyl-6-phenyl-1,3,5-triazin-2-yl)morpholine
CID 46854232
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 159421591
4-(4-benzylphenyl)morpholine
CID 11514364
4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 159699553
4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 159521106
2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159444199
3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile
CID 67285758
3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676718
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile
CID 160572474

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile (CID 153196687) is 3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile is N#Cc1cccc(-c2nc(Cc3ccc(N4CCOCC4)cc3)nc3c2N=CC3)c1.
What is the InChIKey of 3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is WJCOVDOEXYSGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O/c25-16-18-2-1-3-19(14-18)23-24-21(8-9-26-24)27-22(28-23)15-17-4-6-20(7-5-17)29-10-12-30-13-11-29/h1-7,9,14H,8,10-13,15H2.
What are the key properties of 3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile?
3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 395.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 153196687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).