2-[3-[4-(7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C20H17N7 — CID 144550485

IUPAC2-[3-[4-(7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4c3ccn4-c3ccccc3)cn2)CNC1
InChIInChI=1S/C20H17N7/c21-8-7-20(12-22-13-20)27-11-15(10-25-27)18-17-6-9-26(19(17)24-14-23-18)16-4-2-1-3-5-16/h1-6,9-11,14,22H,7,12-13H2
InChIKeyBEQLXGKCCXWJDA-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.50
Rot. Bonds4

About 2-[3-[4-(7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[3-[4-(7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 144550485) has the molecular formula C20H17N7 and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-[3-[4-(7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-(7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID144550485
Molecular FormulaC20H17N7
Molecular Weight355.41 g/mol
Exact Mass355.15
IUPAC Name2-[3-[4-(7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4c3ccn4-c3ccccc3)cn2)CNC1
InChIInChI=1S/C20H17N7/c21-8-7-20(12-22-13-20)27-11-15(10-25-27)18-17-6-9-26(19(17)24-14-23-18)16-4-2-1-3-5-16/h1-6,9-11,14,22H,7,12-13H2
InChIKeyBEQLXGKCCXWJDA-UHFFFAOYSA-N
XLogP2.50
TPSA84.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-(7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 144550485) is 2-[3-[4-(7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-(7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-(7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4c3ccn4-c3ccccc3)cn2)CNC1.
What is the InChIKey of 2-[3-[4-(7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is BEQLXGKCCXWJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7/c21-8-7-20(12-22-13-20)27-11-15(10-25-27)18-17-6-9-26(19(17)24-14-23-18)16-4-2-1-3-5-16/h1-6,9-11,14,22H,7,12-13H2.
What are the key properties of 2-[3-[4-(7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[3-[4-(7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 355.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 144550485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).