3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile

C17H16ClN5O — CID 168923756

IUPAC3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile
SMILESN#Cc1cccc(N2CCc3c(Cl)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C17H16ClN5O/c18-15-14-4-5-23(13-3-1-2-12(10-13)11-19)16(14)21-17(20-15)22-6-8-24-9-7-22/h1-3,10H,4-9H2
InChIKeyXJAVDGWMKIXKPG-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.53
Rot. Bonds2

About 3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile

3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile (PubChem CID 168923756) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile
PubChem CID168923756
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile
SMILESN#Cc1cccc(N2CCc3c(Cl)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C17H16ClN5O/c18-15-14-4-5-23(13-3-1-2-12(10-13)11-19)16(14)21-17(20-15)22-6-8-24-9-7-22/h1-3,10H,4-9H2
InChIKeyXJAVDGWMKIXKPG-UHFFFAOYSA-N
XLogP2.53
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-morpholin-4-yl-7-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)phenol
CID 24890625
1-(2-morpholin-4-yl-7-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyridin-2-one
CID 168923459
4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzonitrile
CID 59244834
2-morpholin-4-yl-N-(oxetan-3-yl)-7-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine
CID 168923707
ethane;4-(7-phenyl-4-piperidin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl)morpholine
CID 168923667
3-[(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]boretane-1-carbonitrile
CID 168923478
4-(4-chloro-7-propan-2-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl)morpholine
CID 170985406
ethane;2-methyl-1-(2-morpholin-4-yl-7-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)propan-2-ol
CID 168923711
3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfinic acid
CID 59244525
methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate
CID 59244356
N-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 59244894
[3-(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanol
CID 59244893

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile?
The IUPAC name of 3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile (CID 168923756) is 3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile.
What is the SMILES notation for 3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile?
The canonical SMILES for 3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile is N#Cc1cccc(N2CCc3c(Cl)nc(N4CCOCC4)nc32)c1.
What is the InChIKey of 3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile?
The InChIKey is XJAVDGWMKIXKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c18-15-14-4-5-23(13-3-1-2-12(10-13)11-19)16(14)21-17(20-15)22-6-8-24-9-7-22/h1-3,10H,4-9H2.
What are the key properties of 3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile?
3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile has a molecular weight of 341.80 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile is sourced from PubChem (CID 168923756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).