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

C24H32ClF2N5OSi — CID 131744742

IUPAC2-[[4-chloro-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1c(-c2ccc(N3CCN(CC(F)F)CC3)cc2)cc2c(Cl)ncnc21
InChIInChI=1S/C24H32ClF2N5OSi/c1-34(2,3)13-12-33-17-32-21(14-20-23(25)28-16-29-24(20)32)18-4-6-19(7-5-18)31-10-8-30(9-11-31)15-22(26)27/h4-7,14,16,22H,8-13,15,17H2,1-3H3
InChIKeyAMVKJZRLEPEYEB-UHFFFAOYSA-N
MW508.09 g/mol
LogP5.45
Rot. Bonds9

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

2-[[4-chloro-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 131744742) has the molecular formula C24H32ClF2N5OSi and a molecular weight of 508.09 g/mol. Its IUPAC name is 2-[[4-chloro-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-chloro-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
PubChem CID131744742
Molecular FormulaC24H32ClF2N5OSi
Molecular Weight508.09 g/mol
Exact Mass507.20
IUPAC Name2-[[4-chloro-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1c(-c2ccc(N3CCN(CC(F)F)CC3)cc2)cc2c(Cl)ncnc21
InChIInChI=1S/C24H32ClF2N5OSi/c1-34(2,3)13-12-33-17-32-21(14-20-23(25)28-16-29-24(20)32)18-4-6-19(7-5-18)31-10-8-30(9-11-31)15-22(26)27/h4-7,14,16,22H,8-13,15,17H2,1-3H3
InChIKeyAMVKJZRLEPEYEB-UHFFFAOYSA-N
XLogP5.45
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.09
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'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-(2,2-difluoroethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-chloro-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 131744742) is 2-[[4-chloro-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-chloro-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-chloro-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1c(-c2ccc(N3CCN(CC(F)F)CC3)cc2)cc2c(Cl)ncnc21.
What is the InChIKey of 2-[[4-chloro-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is AMVKJZRLEPEYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClF2N5OSi/c1-34(2,3)13-12-33-17-32-21(14-20-23(25)28-16-29-24(20)32)18-4-6-19(7-5-18)31-10-8-30(9-11-31)15-22(26)27/h4-7,14,16,22H,8-13,15,17H2,1-3H3.
What are the key properties of 2-[[4-chloro-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[4-chloro-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 508.09 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 131744742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).