4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

C11H12F2N4 — CID 138000891

IUPAC4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESFC(F)CC1CN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C11H12F2N4/c12-9(13)3-7-4-17(5-7)11-8-1-2-14-10(8)15-6-16-11/h1-2,6-7,9H,3-5H2,(H,14,15,16)
InChIKeyJVTXGOHSIHUAHQ-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.05
Rot. Bonds3

About 4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 138000891) has the molecular formula C11H12F2N4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID138000891
Molecular FormulaC11H12F2N4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESFC(F)CC1CN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C11H12F2N4/c12-9(13)3-7-4-17(5-7)11-8-1-2-14-10(8)15-6-16-11/h1-2,6-7,9H,3-5H2,(H,14,15,16)
InChIKeyJVTXGOHSIHUAHQ-UHFFFAOYSA-N
XLogP2.05
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CID 18008420
4-[3-(pyridin-3-yloxymethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 163357013
[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
CID 70704970
4-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 154794907
(3S,4S)-4-propyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 70787983
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid
CID 56873508
2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 166235530
ethane;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine
CID 143698287
3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1H-imidazol-2-one
CID 174680205
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azetidin-3-ol
CID 167818943

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 138000891) is 4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is FC(F)CC1CN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is JVTXGOHSIHUAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4/c12-9(13)3-7-4-17(5-7)11-8-1-2-14-10(8)15-6-16-11/h1-2,6-7,9H,3-5H2,(H,14,15,16).
What are the key properties of 4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 238.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 138000891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).