2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]pyrrolidine-1-carbaldehyde

C25H27FN4O2 — CID 90309609

IUPAC2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]pyrrolidine-1-carbaldehyde
SMILESCc1cccc(C2CCCN2C=O)c1-c1cc2cc(N3CCOCC3)c(N)nc2cc1F
InChIInChI=1S/C25H27FN4O2/c1-16-4-2-5-18(22-6-3-7-30(22)15-31)24(16)19-12-17-13-23(29-8-10-32-11-9-29)25(27)28-21(17)14-20(19)26/h2,4-5,12-15,22H,3,6-11H2,1H3,(H2,27,28)
InChIKeyIIDQQIXLTBWVRC-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.06
Rot. Bonds4

About 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]pyrrolidine-1-carbaldehyde

2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]pyrrolidine-1-carbaldehyde (PubChem CID 90309609) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]pyrrolidine-1-carbaldehyde
PubChem CID90309609
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]pyrrolidine-1-carbaldehyde
SMILESCc1cccc(C2CCCN2C=O)c1-c1cc2cc(N3CCOCC3)c(N)nc2cc1F
InChIInChI=1S/C25H27FN4O2/c1-16-4-2-5-18(22-6-3-7-30(22)15-31)24(16)19-12-17-13-23(29-8-10-32-11-9-29)25(27)28-21(17)14-20(19)26/h2,4-5,12-15,22H,3,6-11H2,1H3,(H2,27,28)
InChIKeyIIDQQIXLTBWVRC-UHFFFAOYSA-N
XLogP4.06
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]pyrrolidine-1-carbaldehyde (CID 90309609) is 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]pyrrolidine-1-carbaldehyde is Cc1cccc(C2CCCN2C=O)c1-c1cc2cc(N3CCOCC3)c(N)nc2cc1F.
What is the InChIKey of 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]pyrrolidine-1-carbaldehyde?
The InChIKey is IIDQQIXLTBWVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-16-4-2-5-18(22-6-3-7-30(22)15-31)24(16)19-12-17-13-23(29-8-10-32-11-9-29)25(27)28-21(17)14-20(19)26/h2,4-5,12-15,22H,3,6-11H2,1H3,(H2,27,28).
What are the key properties of 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]pyrrolidine-1-carbaldehyde?
2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]pyrrolidine-1-carbaldehyde has a molecular weight of 434.52 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 90309609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).