1-[4-[[3-chloro-4-(ethylamino)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-7-fluoroindazol-1-yl]-2-methylpropan-2-ol

C24H34ClFN8O2Si — CID 171597591

IUPAC1-[4-[[3-chloro-4-(ethylamino)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-7-fluoroindazol-1-yl]-2-methylpropan-2-ol
SMILESCCNc1nc(Nc2ccc(F)c3c2cnn3CC(C)(C)O)nc2c1c(Cl)nn2COCC[Si](C)(C)C
InChIInChI=1S/C24H34ClFN8O2Si/c1-7-27-21-18-20(25)32-34(14-36-10-11-37(4,5)6)22(18)31-23(30-21)29-17-9-8-16(26)19-15(17)12-28-33(19)13-24(2,3)35/h8-9,12,35H,7,10-11,13-14H2,1-6H3,(H2,27,29,30,31)
InChIKeyQBTDKMHOWTUDFD-UHFFFAOYSA-N
MW549.13 g/mol
LogP5.23
Rot. Bonds11

About 1-[4-[[3-chloro-4-(ethylamino)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-7-fluoroindazol-1-yl]-2-methylpropan-2-ol

1-[4-[[3-chloro-4-(ethylamino)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-7-fluoroindazol-1-yl]-2-methylpropan-2-ol (PubChem CID 171597591) has the molecular formula C24H34ClFN8O2Si and a molecular weight of 549.13 g/mol. Its IUPAC name is 1-[4-[[3-chloro-4-(ethylamino)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-7-fluoroindazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[[3-chloro-4-(ethylamino)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-7-fluoroindazol-1-yl]-2-methylpropan-2-ol
PubChem CID171597591
Molecular FormulaC24H34ClFN8O2Si
Molecular Weight549.13 g/mol
Exact Mass548.22
IUPAC Name1-[4-[[3-chloro-4-(ethylamino)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-7-fluoroindazol-1-yl]-2-methylpropan-2-ol
SMILESCCNc1nc(Nc2ccc(F)c3c2cnn3CC(C)(C)O)nc2c1c(Cl)nn2COCC[Si](C)(C)C
InChIInChI=1S/C24H34ClFN8O2Si/c1-7-27-21-18-20(25)32-34(14-36-10-11-37(4,5)6)22(18)31-23(30-21)29-17-9-8-16(26)19-15(17)12-28-33(19)13-24(2,3)35/h8-9,12,35H,7,10-11,13-14H2,1-6H3,(H2,27,29,30,31)
InChIKeyQBTDKMHOWTUDFD-UHFFFAOYSA-N
XLogP5.23
TPSA114.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.13
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 1-[4-[[3-chloro-4-(ethylamino)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-7-fluoroindazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[[3-chloro-4-(ethylamino)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-7-fluoroindazol-1-yl]-2-methylpropan-2-ol (CID 171597591) is 1-[4-[[3-chloro-4-(ethylamino)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-7-fluoroindazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[[3-chloro-4-(ethylamino)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-7-fluoroindazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[[3-chloro-4-(ethylamino)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-7-fluoroindazol-1-yl]-2-methylpropan-2-ol is CCNc1nc(Nc2ccc(F)c3c2cnn3CC(C)(C)O)nc2c1c(Cl)nn2COCC[Si](C)(C)C.
What is the InChIKey of 1-[4-[[3-chloro-4-(ethylamino)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-7-fluoroindazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is QBTDKMHOWTUDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClFN8O2Si/c1-7-27-21-18-20(25)32-34(14-36-10-11-37(4,5)6)22(18)31-23(30-21)29-17-9-8-16(26)19-15(17)12-28-33(19)13-24(2,3)35/h8-9,12,35H,7,10-11,13-14H2,1-6H3,(H2,27,29,30,31).
What are the key properties of 1-[4-[[3-chloro-4-(ethylamino)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-7-fluoroindazol-1-yl]-2-methylpropan-2-ol?
1-[4-[[3-chloro-4-(ethylamino)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-7-fluoroindazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 549.13 g/mol, XLogP of 5.23, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-chloro-4-(ethylamino)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-7-fluoroindazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 171597591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).