2-[4-[[7-[[(2S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide

C32H42FN7O3Si — CID 68639188

IUPAC2-[4-[[7-[[(2S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCC(C)(C)[Si](C)(C)OCCN1CCC[C@H]1COc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2c1
InChIInChI=1S/C32H42FN7O3Si/c1-32(2,3)44(4,5)43-15-14-39-13-7-10-26(39)21-42-27-11-12-28-29(17-27)34-22-35-31(28)38-25-18-36-40(19-25)20-30(41)37-24-9-6-8-23(33)16-24/h6,8-9,11-12,16-19,22,26H,7,10,13-15,20-21H2,1-5H3,(H,37,41)(H,34,35,38)/t26-/m0/s1
InChIKeySVSHSMQGJAYYLD-SANMLTNESA-N
MW619.82 g/mol
LogP6.21
Rot. Bonds12

About 2-[4-[[7-[[(2S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-[[7-[[(2S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 68639188) has the molecular formula C32H42FN7O3Si and a molecular weight of 619.82 g/mol. Its IUPAC name is 2-[4-[[7-[[(2S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[7-[[(2S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID68639188
Molecular FormulaC32H42FN7O3Si
Molecular Weight619.82 g/mol
Exact Mass619.31
IUPAC Name2-[4-[[7-[[(2S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCC(C)(C)[Si](C)(C)OCCN1CCC[C@H]1COc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2c1
InChIInChI=1S/C32H42FN7O3Si/c1-32(2,3)44(4,5)43-15-14-39-13-7-10-26(39)21-42-27-11-12-28-29(17-27)34-22-35-31(28)38-25-18-36-40(19-25)20-30(41)37-24-9-6-8-23(33)16-24/h6,8-9,11-12,16-19,22,26H,7,10,13-15,20-21H2,1-5H3,(H,37,41)(H,34,35,38)/t26-/m0/s1
InChIKeySVSHSMQGJAYYLD-SANMLTNESA-N
XLogP6.21
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.82
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[[(2S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[[7-[[(2S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (CID 68639188) is 2-[4-[[7-[[(2S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[[7-[[(2S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[[7-[[(2S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is CC(C)(C)[Si](C)(C)OCCN1CCC[C@H]1COc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2c1.
What is the InChIKey of 2-[4-[[7-[[(2S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is SVSHSMQGJAYYLD-SANMLTNESA-N. The full InChI is InChI=1S/C32H42FN7O3Si/c1-32(2,3)44(4,5)43-15-14-39-13-7-10-26(39)21-42-27-11-12-28-29(17-27)34-22-35-31(28)38-25-18-36-40(19-25)20-30(41)37-24-9-6-8-23(33)16-24/h6,8-9,11-12,16-19,22,26H,7,10,13-15,20-21H2,1-5H3,(H,37,41)(H,34,35,38)/t26-/m0/s1.
What are the key properties of 2-[4-[[7-[[(2S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[[7-[[(2S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 619.82 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[[(2S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 68639188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).