4-[2-chloro-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorobenzonitrile

C23H22ClFN4O3 — CID 90093864

IUPAC4-[2-chloro-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorobenzonitrile
SMILESCC(C)(COC1CCCCO1)n1cc(C(=O)c2ccc(C#N)c(F)c2)c2cnc(Cl)nc21
InChIInChI=1S/C23H22ClFN4O3/c1-23(2,13-32-19-5-3-4-8-31-19)29-12-17(16-11-27-22(24)28-21(16)29)20(30)14-6-7-15(10-26)18(25)9-14/h6-7,9,11-12,19H,3-5,8,13H2,1-2H3
InChIKeyRIECTTGYBPOEOS-UHFFFAOYSA-N
MW456.91 g/mol
LogP4.60
Rot. Bonds6

About 4-[2-chloro-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorobenzonitrile

4-[2-chloro-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorobenzonitrile (PubChem CID 90093864) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is 4-[2-chloro-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-chloro-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorobenzonitrile
PubChem CID90093864
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC Name4-[2-chloro-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorobenzonitrile
SMILESCC(C)(COC1CCCCO1)n1cc(C(=O)c2ccc(C#N)c(F)c2)c2cnc(Cl)nc21
InChIInChI=1S/C23H22ClFN4O3/c1-23(2,13-32-19-5-3-4-8-31-19)29-12-17(16-11-27-22(24)28-21(16)29)20(30)14-6-7-15(10-26)18(25)9-14/h6-7,9,11-12,19H,3-5,8,13H2,1-2H3
InChIKeyRIECTTGYBPOEOS-UHFFFAOYSA-N
XLogP4.60
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-chloro-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorobenzonitrile (CID 90093864) is 4-[2-chloro-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-chloro-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-chloro-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorobenzonitrile is CC(C)(COC1CCCCO1)n1cc(C(=O)c2ccc(C#N)c(F)c2)c2cnc(Cl)nc21.
What is the InChIKey of 4-[2-chloro-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorobenzonitrile?
The InChIKey is RIECTTGYBPOEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c1-23(2,13-32-19-5-3-4-8-31-19)29-12-17(16-11-27-22(24)28-21(16)29)20(30)14-6-7-15(10-26)18(25)9-14/h6-7,9,11-12,19H,3-5,8,13H2,1-2H3.
What are the key properties of 4-[2-chloro-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorobenzonitrile?
4-[2-chloro-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorobenzonitrile has a molecular weight of 456.91 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-7-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2-fluorobenzonitrile is sourced from PubChem (CID 90093864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).