[4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone

C31H28FN7O2 — CID 89002103

IUPAC[4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone
SMILESC=C(F)/C=C\C(=C/C)c1nc2occn2c1-c1ccnc(NC2CCN(C(=O)c3cccc4cccnc34)CC2)n1
InChIInChI=1S/C31H28FN7O2/c1-3-21(10-9-20(2)32)27-28(39-18-19-41-31(39)37-27)25-11-15-34-30(36-25)35-23-12-16-38(17-13-23)29(40)24-8-4-6-22-7-5-14-33-26(22)24/h3-11,14-15,18-19,23H,2,12-13,16-17H2,1H3,(H,34,35,36)/b10-9-,21-3+
InChIKeyWMPKXQZJEKNTDR-AXAPJAPQSA-N
MW549.61 g/mol
LogP6.09
Rot. Bonds7

About [4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone

[4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone (PubChem CID 89002103) has the molecular formula C31H28FN7O2 and a molecular weight of 549.61 g/mol. Its IUPAC name is [4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone.

Molecular Properties

Compound Name[4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone
PubChem CID89002103
Molecular FormulaC31H28FN7O2
Molecular Weight549.61 g/mol
Exact Mass549.23
IUPAC Name[4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone
SMILESC=C(F)/C=C\C(=C/C)c1nc2occn2c1-c1ccnc(NC2CCN(C(=O)c3cccc4cccnc34)CC2)n1
InChIInChI=1S/C31H28FN7O2/c1-3-21(10-9-20(2)32)27-28(39-18-19-41-31(39)37-27)25-11-15-34-30(36-25)35-23-12-16-38(17-13-23)29(40)24-8-4-6-22-7-5-14-33-26(22)24/h3-11,14-15,18-19,23H,2,12-13,16-17H2,1H3,(H,34,35,36)/b10-9-,21-3+
InChIKeyWMPKXQZJEKNTDR-AXAPJAPQSA-N
XLogP6.09
TPSA101.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.61
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone?
The IUPAC name of [4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone (CID 89002103) is [4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone.
What is the SMILES notation for [4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone?
The canonical SMILES for [4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone is C=C(F)/C=C\C(=C/C)c1nc2occn2c1-c1ccnc(NC2CCN(C(=O)c3cccc4cccnc34)CC2)n1.
What is the InChIKey of [4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone?
The InChIKey is WMPKXQZJEKNTDR-AXAPJAPQSA-N. The full InChI is InChI=1S/C31H28FN7O2/c1-3-21(10-9-20(2)32)27-28(39-18-19-41-31(39)37-27)25-11-15-34-30(36-25)35-23-12-16-38(17-13-23)29(40)24-8-4-6-22-7-5-14-33-26(22)24/h3-11,14-15,18-19,23H,2,12-13,16-17H2,1H3,(H,34,35,36)/b10-9-,21-3+.
What are the key properties of [4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone?
[4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone has a molecular weight of 549.61 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone is sourced from PubChem (CID 89002103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).