5-chloro-4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methoxybenzonitrile

C22H23ClFN5O2 — CID 163850174

IUPAC5-chloro-4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methoxybenzonitrile
SMILESCOc1cc(-c2nc(OCCN3CCCC(F)C3)nc3[nH]cc(C)c23)c(Cl)cc1C#N
InChIInChI=1S/C22H23ClFN5O2/c1-13-11-26-21-19(13)20(16-9-18(30-2)14(10-25)8-17(16)23)27-22(28-21)31-7-6-29-5-3-4-15(24)12-29/h8-9,11,15H,3-7,12H2,1-2H3,(H,26,27,28)
InChIKeyOTRURMTVYLZTOX-UHFFFAOYSA-N
MW443.91 g/mol
LogP4.28
Rot. Bonds6

About 5-chloro-4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methoxybenzonitrile

5-chloro-4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methoxybenzonitrile (PubChem CID 163850174) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is 5-chloro-4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-chloro-4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methoxybenzonitrile
PubChem CID163850174
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC Name5-chloro-4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methoxybenzonitrile
SMILESCOc1cc(-c2nc(OCCN3CCCC(F)C3)nc3[nH]cc(C)c23)c(Cl)cc1C#N
InChIInChI=1S/C22H23ClFN5O2/c1-13-11-26-21-19(13)20(16-9-18(30-2)14(10-25)8-17(16)23)27-22(28-21)31-7-6-29-5-3-4-15(24)12-29/h8-9,11,15H,3-7,12H2,1-2H3,(H,26,27,28)
InChIKeyOTRURMTVYLZTOX-UHFFFAOYSA-N
XLogP4.28
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methoxybenzonitrile?
The IUPAC name of 5-chloro-4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methoxybenzonitrile (CID 163850174) is 5-chloro-4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-chloro-4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methoxybenzonitrile?
The canonical SMILES for 5-chloro-4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methoxybenzonitrile is COc1cc(-c2nc(OCCN3CCCC(F)C3)nc3[nH]cc(C)c23)c(Cl)cc1C#N.
What is the InChIKey of 5-chloro-4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methoxybenzonitrile?
The InChIKey is OTRURMTVYLZTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c1-13-11-26-21-19(13)20(16-9-18(30-2)14(10-25)8-17(16)23)27-22(28-21)31-7-6-29-5-3-4-15(24)12-29/h8-9,11,15H,3-7,12H2,1-2H3,(H,26,27,28).
What are the key properties of 5-chloro-4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methoxybenzonitrile?
5-chloro-4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methoxybenzonitrile has a molecular weight of 443.91 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-[2-(3-fluoropiperidin-1-yl)ethoxy]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 163850174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).