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

C12H13N5O — CID 141383930

IUPAC2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetonitrile
SMILESN#CCC1CN(c2ncnc3[nH]ccc23)CCO1
InChIInChI=1S/C12H13N5O/c13-3-1-9-7-17(5-6-18-9)12-10-2-4-14-11(10)15-8-16-12/h2,4,8-9H,1,5-7H2,(H,14,15,16)
InChIKeyGAJJQKCZQGPWIZ-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.08
Rot. Bonds2

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

2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetonitrile (PubChem CID 141383930) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetonitrile
PubChem CID141383930
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetonitrile
SMILESN#CCC1CN(c2ncnc3[nH]ccc23)CCO1
InChIInChI=1S/C12H13N5O/c13-3-1-9-7-17(5-6-18-9)12-10-2-4-14-11(10)15-8-16-12/h2,4,8-9H,1,5-7H2,(H,14,15,16)
InChIKeyGAJJQKCZQGPWIZ-UHFFFAOYSA-N
XLogP1.08
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine
CID 143698287
[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
CID 70704970
4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]morpholine
CID 138042922
2,6-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CID 18008420
5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile
CID 135251014
N-methyl-N-prop-2-ynyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 123829826
4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 138000891
4-[2-[(methoxyamino)methyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 143698242
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 166235530
3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1H-imidazol-2-one
CID 174680205
4-[3-(2-fluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 70719126

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetonitrile (CID 141383930) is 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetonitrile is N#CCC1CN(c2ncnc3[nH]ccc23)CCO1.
What is the InChIKey of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetonitrile?
The InChIKey is GAJJQKCZQGPWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c13-3-1-9-7-17(5-6-18-9)12-10-2-4-14-11(10)15-8-16-12/h2,4,8-9H,1,5-7H2,(H,14,15,16).
What are the key properties of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetonitrile?
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetonitrile has a molecular weight of 243.27 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetonitrile is sourced from PubChem (CID 141383930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).