tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C37H53ClN6O4Si2 — CID 70217487

IUPACtert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Cl)CC1
InChIInChI=1S/C37H53ClN6O4Si2/c1-37(2,3)48-36(45)42-16-14-27(15-17-42)33-32(38)35(43(25-46-18-20-49(4,5)6)26-47-19-21-50(7,8)9)44-34(41-33)30(24-40-44)29-22-28-12-10-11-13-31(28)39-23-29/h10-14,22-24H,15-21,25-26H2,1-9H3
InChIKeyJCSWMVVRWAHFLN-UHFFFAOYSA-N
MW737.49 g/mol
LogP9.05
Rot. Bonds13

About tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 70217487) has the molecular formula C37H53ClN6O4Si2 and a molecular weight of 737.49 g/mol. Its IUPAC name is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID70217487
Molecular FormulaC37H53ClN6O4Si2
Molecular Weight737.49 g/mol
Exact Mass736.34
IUPAC Nametert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Cl)CC1
InChIInChI=1S/C37H53ClN6O4Si2/c1-37(2,3)48-36(45)42-16-14-27(15-17-42)33-32(38)35(43(25-46-18-20-49(4,5)6)26-47-19-21-50(7,8)9)44-34(41-33)30(24-40-44)29-22-28-12-10-11-13-31(28)39-23-29/h10-14,22-24H,15-21,25-26H2,1-9H3
InChIKeyJCSWMVVRWAHFLN-UHFFFAOYSA-N
XLogP9.05
TPSA94.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.49
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 70217487) is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Cl)CC1.
What is the InChIKey of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JCSWMVVRWAHFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53ClN6O4Si2/c1-37(2,3)48-36(45)42-16-14-27(15-17-42)33-32(38)35(43(25-46-18-20-49(4,5)6)26-47-19-21-50(7,8)9)44-34(41-33)30(24-40-44)29-22-28-12-10-11-13-31(28)39-23-29/h10-14,22-24H,15-21,25-26H2,1-9H3.
What are the key properties of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 737.49 g/mol, XLogP of 9.05, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 70217487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).