tert-butyl N-methyl-N-[1-[[5-[7-methyl-2-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate

C39H52N6O3Si — CID 140700963

IUPACtert-butyl N-methyl-N-[1-[[5-[7-methyl-2-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccn2c(-c3ccc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc3C#C[Si](C(C)C)(C(C)C)C(C)C)c(-c3cccnc3C)nc2c1
InChIInChI=1S/C39H52N6O3Si/c1-24(2)49(25(3)4,26(5)6)22-19-32-31(16-17-33(41-32)42-37(46)29(9)44(13)38(47)48-39(10,11)12)36-35(30-15-14-20-40-28(30)8)43-34-23-27(7)18-21-45(34)36/h14-18,20-21,23-26,29H,1-13H3,(H,41,42,46)
InChIKeyLZHZFSJWYNIBLZ-UHFFFAOYSA-N
MW680.97 g/mol
LogP8.84
Rot. Bonds8

About tert-butyl N-methyl-N-[1-[[5-[7-methyl-2-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-methyl-N-[1-[[5-[7-methyl-2-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 140700963) has the molecular formula C39H52N6O3Si and a molecular weight of 680.97 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[[5-[7-methyl-2-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[[5-[7-methyl-2-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID140700963
Molecular FormulaC39H52N6O3Si
Molecular Weight680.97 g/mol
Exact Mass680.39
IUPAC Nametert-butyl N-methyl-N-[1-[[5-[7-methyl-2-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccn2c(-c3ccc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc3C#C[Si](C(C)C)(C(C)C)C(C)C)c(-c3cccnc3C)nc2c1
InChIInChI=1S/C39H52N6O3Si/c1-24(2)49(25(3)4,26(5)6)22-19-32-31(16-17-33(41-32)42-37(46)29(9)44(13)38(47)48-39(10,11)12)36-35(30-15-14-20-40-28(30)8)43-34-23-27(7)18-21-45(34)36/h14-18,20-21,23-26,29H,1-13H3,(H,41,42,46)
InChIKeyLZHZFSJWYNIBLZ-UHFFFAOYSA-N
XLogP8.84
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.97
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[[5-[7-methyl-2-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[[5-[7-methyl-2-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate (CID 140700963) is tert-butyl N-methyl-N-[1-[[5-[7-methyl-2-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[[5-[7-methyl-2-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[[5-[7-methyl-2-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate is Cc1ccn2c(-c3ccc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc3C#C[Si](C(C)C)(C(C)C)C(C)C)c(-c3cccnc3C)nc2c1.
What is the InChIKey of tert-butyl N-methyl-N-[1-[[5-[7-methyl-2-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is LZHZFSJWYNIBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N6O3Si/c1-24(2)49(25(3)4,26(5)6)22-19-32-31(16-17-33(41-32)42-37(46)29(9)44(13)38(47)48-39(10,11)12)36-35(30-15-14-20-40-28(30)8)43-34-23-27(7)18-21-45(34)36/h14-18,20-21,23-26,29H,1-13H3,(H,41,42,46).
What are the key properties of tert-butyl N-methyl-N-[1-[[5-[7-methyl-2-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-methyl-N-[1-[[5-[7-methyl-2-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 680.97 g/mol, XLogP of 8.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[[5-[7-methyl-2-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 140700963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).