2-methoxy-2-methylpropane;4-[2-[[3-(1-methylthiopyran-3-yl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]amino]ethyl]piperazine-1-carbaldehyde

C37H51N5O5S — CID 143349763

IUPAC2-methoxy-2-methylpropane;4-[2-[[3-(1-methylthiopyran-3-yl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]amino]ethyl]piperazine-1-carbaldehyde
SMILESCOC(C)(C)C.CS1=CC=CC(c2c(-c3ccc(OCCN4CCOCC4)cc3)oc3nccc(NCCN4CCN(C=O)CC4)c23)=C1
InChIInChI=1S/C32H39N5O4S.C5H12O/c1-42-22-2-3-26(23-42)29-30-28(33-10-11-35-12-14-37(24-38)15-13-35)8-9-34-32(30)41-31(29)25-4-6-27(7-5-25)40-21-18-36-16-19-39-20-17-36;1-5(2,3)6-4/h2-9,22-24H,10-21H2,1H3,(H,33,34);1-4H3
InChIKeyKQIWJZOEHZFAFE-UHFFFAOYSA-N
MW677.91 g/mol
LogP5.43
Rot. Bonds11

About 2-methoxy-2-methylpropane;4-[2-[[3-(1-methylthiopyran-3-yl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]amino]ethyl]piperazine-1-carbaldehyde

2-methoxy-2-methylpropane;4-[2-[[3-(1-methylthiopyran-3-yl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]amino]ethyl]piperazine-1-carbaldehyde (PubChem CID 143349763) has the molecular formula C37H51N5O5S and a molecular weight of 677.91 g/mol. Its IUPAC name is 2-methoxy-2-methylpropane;4-[2-[[3-(1-methylthiopyran-3-yl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]amino]ethyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-2-methylpropane;4-[2-[[3-(1-methylthiopyran-3-yl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]amino]ethyl]piperazine-1-carbaldehyde
PubChem CID143349763
Molecular FormulaC37H51N5O5S
Molecular Weight677.91 g/mol
Exact Mass677.36
IUPAC Name2-methoxy-2-methylpropane;4-[2-[[3-(1-methylthiopyran-3-yl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]amino]ethyl]piperazine-1-carbaldehyde
SMILESCOC(C)(C)C.CS1=CC=CC(c2c(-c3ccc(OCCN4CCOCC4)cc3)oc3nccc(NCCN4CCN(C=O)CC4)c23)=C1
InChIInChI=1S/C32H39N5O4S.C5H12O/c1-42-22-2-3-26(23-42)29-30-28(33-10-11-35-12-14-37(24-38)15-13-35)8-9-34-32(30)41-31(29)25-4-6-27(7-5-25)40-21-18-36-16-19-39-20-17-36;1-5(2,3)6-4/h2-9,22-24H,10-21H2,1H3,(H,33,34);1-4H3
InChIKeyKQIWJZOEHZFAFE-UHFFFAOYSA-N
XLogP5.43
TPSA92.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.91
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methoxyethoxy)phenyl]-3-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine
CID 11605267
N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine
CID 11663866
5-(4-methoxyphenyl)-6-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)furo[2,3-d]pyrimidin-4-amine
CID 58603257
3-[3-phenyl-4-(2-piperazin-1-ylethylamino)furo[2,3-b]pyridin-2-yl]benzaldehyde
CID 87801459
3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]furo[2,3-b]pyridin-4-amine
CID 11584482
5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine
CID 11684933
4-[2-(2-morpholin-4-ylethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109301412
methyl (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 89092566
4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]morpholine
CID 803266
1-[3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]propane-1,3-diamine
CID 68694122
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
4-[2-[4-(2-chloropyrimidin-4-yl)phenoxy]ethyl]morpholine
CID 58930607

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methylpropane;4-[2-[[3-(1-methylthiopyran-3-yl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]amino]ethyl]piperazine-1-carbaldehyde?
The IUPAC name of 2-methoxy-2-methylpropane;4-[2-[[3-(1-methylthiopyran-3-yl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]amino]ethyl]piperazine-1-carbaldehyde (CID 143349763) is 2-methoxy-2-methylpropane;4-[2-[[3-(1-methylthiopyran-3-yl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]amino]ethyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 2-methoxy-2-methylpropane;4-[2-[[3-(1-methylthiopyran-3-yl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]amino]ethyl]piperazine-1-carbaldehyde?
The canonical SMILES for 2-methoxy-2-methylpropane;4-[2-[[3-(1-methylthiopyran-3-yl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]amino]ethyl]piperazine-1-carbaldehyde is COC(C)(C)C.CS1=CC=CC(c2c(-c3ccc(OCCN4CCOCC4)cc3)oc3nccc(NCCN4CCN(C=O)CC4)c23)=C1.
What is the InChIKey of 2-methoxy-2-methylpropane;4-[2-[[3-(1-methylthiopyran-3-yl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]amino]ethyl]piperazine-1-carbaldehyde?
The InChIKey is KQIWJZOEHZFAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O4S.C5H12O/c1-42-22-2-3-26(23-42)29-30-28(33-10-11-35-12-14-37(24-38)15-13-35)8-9-34-32(30)41-31(29)25-4-6-27(7-5-25)40-21-18-36-16-19-39-20-17-36;1-5(2,3)6-4/h2-9,22-24H,10-21H2,1H3,(H,33,34);1-4H3.
What are the key properties of 2-methoxy-2-methylpropane;4-[2-[[3-(1-methylthiopyran-3-yl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]amino]ethyl]piperazine-1-carbaldehyde?
2-methoxy-2-methylpropane;4-[2-[[3-(1-methylthiopyran-3-yl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]amino]ethyl]piperazine-1-carbaldehyde has a molecular weight of 677.91 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methylpropane;4-[2-[[3-(1-methylthiopyran-3-yl)-2-[4-(2-morpholin-4-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]amino]ethyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 143349763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).