N-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide

C33H46ClFN8O2Si — CID 171781499

IUPACN-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3N3CC(CO[Si](C)(C)C(C)(C)C)C3)ccn2)CC1
InChIInChI=1S/C33H46ClFN8O2Si/c1-33(2,3)46(5,6)45-22-23-20-43(21-23)32-29(19-28(39-40-32)26-17-24(34)7-8-27(26)35)37-25-9-11-36-30(18-25)38-31(44)10-12-42-15-13-41(4)14-16-42/h7-9,11,17-19,23H,10,12-16,20-22H2,1-6H3,(H2,36,37,38,39,44)
InChIKeyVAJWRSDTCRRRBT-UHFFFAOYSA-N
MW669.32 g/mol
LogP6.11
Rot. Bonds11

About N-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide

N-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 171781499) has the molecular formula C33H46ClFN8O2Si and a molecular weight of 669.32 g/mol. Its IUPAC name is N-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID171781499
Molecular FormulaC33H46ClFN8O2Si
Molecular Weight669.32 g/mol
Exact Mass668.32
IUPAC NameN-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3N3CC(CO[Si](C)(C)C(C)(C)C)C3)ccn2)CC1
InChIInChI=1S/C33H46ClFN8O2Si/c1-33(2,3)46(5,6)45-22-23-20-43(21-23)32-29(19-28(39-40-32)26-17-24(34)7-8-27(26)35)37-25-9-11-36-30(18-25)38-31(44)10-12-42-15-13-41(4)14-16-42/h7-9,11,17-19,23H,10,12-16,20-22H2,1-6H3,(H2,36,37,38,39,44)
InChIKeyVAJWRSDTCRRRBT-UHFFFAOYSA-N
XLogP6.11
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.32
LogP ≤ 56.11
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 N-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (CID 171781499) is N-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3N3CC(CO[Si](C)(C)C(C)(C)C)C3)ccn2)CC1.
What is the InChIKey of N-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is VAJWRSDTCRRRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46ClFN8O2Si/c1-33(2,3)46(5,6)45-22-23-20-43(21-23)32-29(19-28(39-40-32)26-17-24(34)7-8-27(26)35)37-25-9-11-36-30(18-25)38-31(44)10-12-42-15-13-41(4)14-16-42/h7-9,11,17-19,23H,10,12-16,20-22H2,1-6H3,(H2,36,37,38,39,44).
What are the key properties of N-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?
N-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 669.32 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 171781499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).