4-[[4-[7-[(2,3-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole

C22H21F2N5OS — CID 70695782

IUPAC4-[[4-[7-[(2,3-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESFc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1F
InChIInChI=1S/C22H21F2N5OS/c23-19-3-1-2-15(20(19)24)10-29-9-6-18-21(29)25-13-26-22(18)30-17-4-7-28(8-5-17)11-16-12-31-14-27-16/h1-3,6,9,12-14,17H,4-5,7-8,10-11H2
InChIKeyNGNSDMCZYBVHJY-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.26
Rot. Bonds6

About 4-[[4-[7-[(2,3-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole

4-[[4-[7-[(2,3-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70695782) has the molecular formula C22H21F2N5OS and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-[[4-[7-[(2,3-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-[7-[(2,3-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
PubChem CID70695782
Molecular FormulaC22H21F2N5OS
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name4-[[4-[7-[(2,3-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESFc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1F
InChIInChI=1S/C22H21F2N5OS/c23-19-3-1-2-15(20(19)24)10-29-9-6-18-21(29)25-13-26-22(18)30-17-4-7-28(8-5-17)11-16-12-31-14-27-16/h1-3,6,9,12-14,17H,4-5,7-8,10-11H2
InChIKeyNGNSDMCZYBVHJY-UHFFFAOYSA-N
XLogP4.26
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-[(2,3-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-[7-[(2,3-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole (CID 70695782) is 4-[[4-[7-[(2,3-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-[7-[(2,3-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-[7-[(2,3-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole is Fc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1F.
What is the InChIKey of 4-[[4-[7-[(2,3-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is NGNSDMCZYBVHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5OS/c23-19-3-1-2-15(20(19)24)10-29-9-6-18-21(29)25-13-26-22(18)30-17-4-7-28(8-5-17)11-16-12-31-14-27-16/h1-3,6,9,12-14,17H,4-5,7-8,10-11H2.
What are the key properties of 4-[[4-[7-[(2,3-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
4-[[4-[7-[(2,3-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 441.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[7-[(2,3-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70695782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).