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-propan-2-yloxyazetidine-1-carboxamide

C33H49N7O3Si — CID 140749063

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-propan-2-yloxyazetidine-1-carboxamide
SMILESCC(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(CCO[Si](C)(C)C(C)(C)C)c5)n4)ccc32)C1
InChIInChI=1S/C33H49N7O3Si/c1-23(2)43-27-21-39(22-27)32(41)38-30-11-9-8-10-24-18-25(12-13-28(24)30)29-14-15-34-31(37-29)36-26-19-35-40(20-26)16-17-42-44(6,7)33(3,4)5/h12-15,18-20,23,27,30H,8-11,16-17,21-22H2,1-7H3,(H,38,41)(H,34,36,37)
InChIKeyLCIZZPRWIGDLKU-UHFFFAOYSA-N
MW619.89 g/mol
LogP6.69
Rot. Bonds10

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-propan-2-yloxyazetidine-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-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 140749063) has the molecular formula C33H49N7O3Si and a molecular weight of 619.89 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-propan-2-yloxyazetidine-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-propan-2-yloxyazetidine-1-carboxamide
PubChem CID140749063
Molecular FormulaC33H49N7O3Si
Molecular Weight619.89 g/mol
Exact Mass619.37
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-propan-2-yloxyazetidine-1-carboxamide
SMILESCC(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(CCO[Si](C)(C)C(C)(C)C)c5)n4)ccc32)C1
InChIInChI=1S/C33H49N7O3Si/c1-23(2)43-27-21-39(22-27)32(41)38-30-11-9-8-10-24-18-25(12-13-28(24)30)29-14-15-34-31(37-29)36-26-19-35-40(20-26)16-17-42-44(6,7)33(3,4)5/h12-15,18-20,23,27,30H,8-11,16-17,21-22H2,1-7H3,(H,38,41)(H,34,36,37)
InChIKeyLCIZZPRWIGDLKU-UHFFFAOYSA-N
XLogP6.69
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.89
LogP ≤ 56.69
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-propan-2-yloxyazetidine-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-propan-2-yloxyazetidine-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-propan-2-yloxyazetidine-1-carboxamide (CID 140749063) 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-propan-2-yloxyazetidine-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-propan-2-yloxyazetidine-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-propan-2-yloxyazetidine-1-carboxamide is CC(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-propan-2-yloxyazetidine-1-carboxamide?
The InChIKey is LCIZZPRWIGDLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N7O3Si/c1-23(2)43-27-21-39(22-27)32(41)38-30-11-9-8-10-24-18-25(12-13-28(24)30)29-14-15-34-31(37-29)36-26-19-35-40(20-26)16-17-42-44(6,7)33(3,4)5/h12-15,18-20,23,27,30H,8-11,16-17,21-22H2,1-7H3,(H,38,41)(H,34,36,37).
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-propan-2-yloxyazetidine-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-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 619.89 g/mol, XLogP of 6.69, 10 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-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 140749063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).