ethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide

C30H38FN5O3 — CID 142820270

IUPACethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide
SMILESCC.CCOC1=Cc2ncnc(Nc3ccc(F)c(C)c3)c2CC=C1NC(=O)/C=C/CN1C2CCC1COC2
InChIInChI=1S/C28H32FN5O3.C2H6/c1-3-37-26-14-25-22(28(31-17-30-25)32-19-6-10-23(29)18(2)13-19)9-11-24(26)33-27(35)5-4-12-34-20-7-8-21(34)16-36-15-20;1-2/h4-6,10-11,13-14,17,20-21H,3,7-9,12,15-16H2,1-2H3,(H,33,35)(H,30,31,32);1-2H3/b5-4+;
InChIKeyZBTXAAQVRFUGQQ-FXRZFVDSSA-N
MW535.66 g/mol
LogP5.05
Rot. Bonds8

About ethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide

ethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide (PubChem CID 142820270) has the molecular formula C30H38FN5O3 and a molecular weight of 535.66 g/mol. Its IUPAC name is ethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide.

Molecular Properties

Compound Nameethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide
PubChem CID142820270
Molecular FormulaC30H38FN5O3
Molecular Weight535.66 g/mol
Exact Mass535.30
IUPAC Nameethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide
SMILESCC.CCOC1=Cc2ncnc(Nc3ccc(F)c(C)c3)c2CC=C1NC(=O)/C=C/CN1C2CCC1COC2
InChIInChI=1S/C28H32FN5O3.C2H6/c1-3-37-26-14-25-22(28(31-17-30-25)32-19-6-10-23(29)18(2)13-19)9-11-24(26)33-27(35)5-4-12-34-20-7-8-21(34)16-36-15-20;1-2/h4-6,10-11,13-14,17,20-21H,3,7-9,12,15-16H2,1-2H3,(H,33,35)(H,30,31,32);1-2H3/b5-4+;
InChIKeyZBTXAAQVRFUGQQ-FXRZFVDSSA-N
XLogP5.05
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide?
The IUPAC name of ethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide (CID 142820270) is ethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide.
What is the SMILES notation for ethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide?
The canonical SMILES for ethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide is CC.CCOC1=Cc2ncnc(Nc3ccc(F)c(C)c3)c2CC=C1NC(=O)/C=C/CN1C2CCC1COC2.
What is the InChIKey of ethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide?
The InChIKey is ZBTXAAQVRFUGQQ-FXRZFVDSSA-N. The full InChI is InChI=1S/C28H32FN5O3.C2H6/c1-3-37-26-14-25-22(28(31-17-30-25)32-19-6-10-23(29)18(2)13-19)9-11-24(26)33-27(35)5-4-12-34-20-7-8-21(34)16-36-15-20;1-2/h4-6,10-11,13-14,17,20-21H,3,7-9,12,15-16H2,1-2H3,(H,33,35)(H,30,31,32);1-2H3/b5-4+;.
What are the key properties of ethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide?
ethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide has a molecular weight of 535.66 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide is sourced from PubChem (CID 142820270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).