N-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

C34H51N7O3Si — CID 140749059

IUPACN-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCC(C)(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(CCO[Si](C)(C)C(C)(C)C)c5)n4)ccc32)C1
InChIInChI=1S/C34H51N7O3Si/c1-33(2,3)44-27-22-40(23-27)32(42)39-30-12-10-9-11-24-19-25(13-14-28(24)30)29-15-16-35-31(38-29)37-26-20-36-41(21-26)17-18-43-45(7,8)34(4,5)6/h13-16,19-21,27,30H,9-12,17-18,22-23H2,1-8H3,(H,39,42)(H,35,37,38)
InChIKeyPLFMOKCFKMFEBL-UHFFFAOYSA-N
MW633.91 g/mol
LogP7.08
Rot. Bonds9

About N-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

N-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 140749059) has the molecular formula C34H51N7O3Si and a molecular weight of 633.91 g/mol. Its IUPAC name is N-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
PubChem CID140749059
Molecular FormulaC34H51N7O3Si
Molecular Weight633.91 g/mol
Exact Mass633.38
IUPAC NameN-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCC(C)(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(CCO[Si](C)(C)C(C)(C)C)c5)n4)ccc32)C1
InChIInChI=1S/C34H51N7O3Si/c1-33(2,3)44-27-22-40(23-27)32(42)39-30-12-10-9-11-24-19-25(13-14-28(24)30)29-15-16-35-31(38-29)37-26-20-36-41(21-26)17-18-43-45(7,8)34(4,5)6/h13-16,19-21,27,30H,9-12,17-18,22-23H2,1-8H3,(H,39,42)(H,35,37,38)
InChIKeyPLFMOKCFKMFEBL-UHFFFAOYSA-N
XLogP7.08
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.91
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The IUPAC name of N-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 140749059) is N-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.
What is the SMILES notation for N-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The canonical SMILES for N-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is CC(C)(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(CCO[Si](C)(C)C(C)(C)C)c5)n4)ccc32)C1.
What is the InChIKey of N-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The InChIKey is PLFMOKCFKMFEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N7O3Si/c1-33(2,3)44-27-22-40(23-27)32(42)39-30-12-10-9-11-24-19-25(13-14-28(24)30)29-15-16-35-31(38-29)37-26-20-36-41(21-26)17-18-43-45(7,8)34(4,5)6/h13-16,19-21,27,30H,9-12,17-18,22-23H2,1-8H3,(H,39,42)(H,35,37,38).
What are the key properties of N-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
N-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide has a molecular weight of 633.91 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is sourced from PubChem (CID 140749059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).