3-[4-[(2S)-2-methylmorpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

C18H17N5O — CID 72706904

IUPAC3-[4-[(2S)-2-methylmorpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESC[C@H]1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1
InChIInChI=1S/C18H17N5O/c1-12-10-23(5-6-24-12)18-16-15(9-20-17(16)21-11-22-18)14-4-2-3-13(7-14)8-19/h2-4,7,9,11-12H,5-6,10H2,1H3,(H,20,21,22)/t12-/m0/s1
InChIKeyPFFIEMXZEROLOA-LBPRGKRZSA-N
MW319.37 g/mol
LogP2.72
Rot. Bonds2

About 3-[4-[(2S)-2-methylmorpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

3-[4-[(2S)-2-methylmorpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 72706904) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-[4-[(2S)-2-methylmorpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(2S)-2-methylmorpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID72706904
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name3-[4-[(2S)-2-methylmorpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESC[C@H]1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1
InChIInChI=1S/C18H17N5O/c1-12-10-23(5-6-24-12)18-16-15(9-20-17(16)21-11-22-18)14-4-2-3-13(7-14)8-19/h2-4,7,9,11-12H,5-6,10H2,1H3,(H,20,21,22)/t12-/m0/s1
InChIKeyPFFIEMXZEROLOA-LBPRGKRZSA-N
XLogP2.72
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-(4-morpholin-4-yl-7H-pyrrolo(2,3-d)pyrimidin-5-yl)pyrrole-2-carbonitrile
CID 89915073
PF-06447475
CID 72706840
6-Azanyl-4-(3-Methylphenyl)-1~{h}-Pyrrolo[2,3-B]pyridine-3-Carbonitrile
CID 86287744
5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 10537176
4-(1,2-dihydrospiro(indole-3,4'-piperidine))-7H-pyrrolo(2,3-d)pyrimidine-5-carbonitrile
CID 11996623
4-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 72706586
5-Phenethyl-7h-Pyrrolo[2,3-D]pyrimidine-2,4-Diamine
CID 86580355
(2R)-1-((5,6-diphenyl-7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)propan-2-ol
CID 4369434
3-{4-[(2r)-2-(5-Methyl-1,2,4-Oxadiazol-3-Yl)morpholin-4-Yl]-7h-Pyrrolo[2,3-D]pyrimidin-5-Yl}benzonitrile
CID 91623338
1-(5,6-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-propan-2-ol
CID 11302358
3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 162645229
4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 24875373

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-methylmorpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[4-[(2S)-2-methylmorpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 72706904) is 3-[4-[(2S)-2-methylmorpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-[(2S)-2-methylmorpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[4-[(2S)-2-methylmorpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is C[C@H]1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1.
What is the InChIKey of 3-[4-[(2S)-2-methylmorpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is PFFIEMXZEROLOA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N5O/c1-12-10-23(5-6-24-12)18-16-15(9-20-17(16)21-11-22-18)14-4-2-3-13(7-14)8-19/h2-4,7,9,11-12H,5-6,10H2,1H3,(H,20,21,22)/t12-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-methylmorpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
3-[4-[(2S)-2-methylmorpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 319.37 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-methylmorpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 72706904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).