2-ethoxyethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoate

C29H30FN5O3 — CID 18353284

IUPAC2-ethoxyethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoate
SMILESCCOCCOC(=O)CC(c1ccc(F)cc1)c1ccnc(Nc2ccc(CNc3ccccn3)cc2)n1
InChIInChI=1S/C29H30FN5O3/c1-2-37-17-18-38-28(36)19-25(22-8-10-23(30)11-9-22)26-14-16-32-29(35-26)34-24-12-6-21(7-13-24)20-33-27-5-3-4-15-31-27/h3-16,25H,2,17-20H2,1H3,(H,31,33)(H,32,34,35)
InChIKeyZYPIUXYWQZPIOK-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.47
Rot. Bonds13

About 2-ethoxyethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoate

2-ethoxyethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoate (PubChem CID 18353284) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-ethoxyethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoate.

Molecular Properties

Compound Name2-ethoxyethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoate
PubChem CID18353284
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name2-ethoxyethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoate
SMILESCCOCCOC(=O)CC(c1ccc(F)cc1)c1ccnc(Nc2ccc(CNc3ccccn3)cc2)n1
InChIInChI=1S/C29H30FN5O3/c1-2-37-17-18-38-28(36)19-25(22-8-10-23(30)11-9-22)26-14-16-32-29(35-26)34-24-12-6-21(7-13-24)20-33-27-5-3-4-15-31-27/h3-16,25H,2,17-20H2,1H3,(H,31,33)(H,32,34,35)
InChIKeyZYPIUXYWQZPIOK-UHFFFAOYSA-N
XLogP5.47
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoate?
The IUPAC name of 2-ethoxyethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoate (CID 18353284) is 2-ethoxyethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoate.
What is the SMILES notation for 2-ethoxyethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoate?
The canonical SMILES for 2-ethoxyethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoate is CCOCCOC(=O)CC(c1ccc(F)cc1)c1ccnc(Nc2ccc(CNc3ccccn3)cc2)n1.
What is the InChIKey of 2-ethoxyethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoate?
The InChIKey is ZYPIUXYWQZPIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-2-37-17-18-38-28(36)19-25(22-8-10-23(30)11-9-22)26-14-16-32-29(35-26)34-24-12-6-21(7-13-24)20-33-27-5-3-4-15-31-27/h3-16,25H,2,17-20H2,1H3,(H,31,33)(H,32,34,35).
What are the key properties of 2-ethoxyethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoate?
2-ethoxyethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoate has a molecular weight of 515.59 g/mol, XLogP of 5.47, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoate is sourced from PubChem (CID 18353284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).