2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C24H31ClF2N4OSi — CID 142410427

IUPAC2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1c(-c2ccc(CN3CCC(F)(F)CC3)cc2)cc2c(Cl)ncnc21
InChIInChI=1S/C24H31ClF2N4OSi/c1-33(2,3)13-12-32-17-31-21(14-20-22(25)28-16-29-23(20)31)19-6-4-18(5-7-19)15-30-10-8-24(26,27)9-11-30/h4-7,14,16H,8-13,15,17H2,1-3H3
InChIKeyYSMNZODWXGMHOF-UHFFFAOYSA-N
MW493.07 g/mol
LogP6.30
Rot. Bonds8

About 2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 142410427) has the molecular formula C24H31ClF2N4OSi and a molecular weight of 493.07 g/mol. Its IUPAC name is 2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
PubChem CID142410427
Molecular FormulaC24H31ClF2N4OSi
Molecular Weight493.07 g/mol
Exact Mass492.19
IUPAC Name2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1c(-c2ccc(CN3CCC(F)(F)CC3)cc2)cc2c(Cl)ncnc21
InChIInChI=1S/C24H31ClF2N4OSi/c1-33(2,3)13-12-32-17-31-21(14-20-22(25)28-16-29-23(20)31)19-6-4-18(5-7-19)15-30-10-8-24(26,27)9-11-30/h4-7,14,16H,8-13,15,17H2,1-3H3
InChIKeyYSMNZODWXGMHOF-UHFFFAOYSA-N
XLogP6.30
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.07
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 142410427) is 2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1c(-c2ccc(CN3CCC(F)(F)CC3)cc2)cc2c(Cl)ncnc21.
What is the InChIKey of 2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is YSMNZODWXGMHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClF2N4OSi/c1-33(2,3)13-12-32-17-31-21(14-20-22(25)28-16-29-23(20)31)19-6-4-18(5-7-19)15-30-10-8-24(26,27)9-11-30/h4-7,14,16H,8-13,15,17H2,1-3H3.
What are the key properties of 2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 493.07 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 142410427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).