methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]quinoline-3-carboxylate

C25H23ClFN5O3 — CID 59353692

IUPACmethyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]quinoline-3-carboxylate
SMILESCOCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc2ncc(C(=O)OC)cc2c1
InChIInChI=1S/C25H23ClFN5O3/c1-34-9-3-8-28-23-19(14-30-25(32-23)31-18-5-6-21(27)20(26)12-18)15-4-7-22-16(10-15)11-17(13-29-22)24(33)35-2/h4-7,10-14H,3,8-9H2,1-2H3,(H2,28,30,31,32)
InChIKeyIUCSWELCMOIUBL-UHFFFAOYSA-N
MW495.94 g/mol
LogP5.46
Rot. Bonds9

About methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]quinoline-3-carboxylate

methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]quinoline-3-carboxylate (PubChem CID 59353692) has the molecular formula C25H23ClFN5O3 and a molecular weight of 495.94 g/mol. Its IUPAC name is methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]quinoline-3-carboxylate
PubChem CID59353692
Molecular FormulaC25H23ClFN5O3
Molecular Weight495.94 g/mol
Exact Mass495.15
IUPAC Namemethyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]quinoline-3-carboxylate
SMILESCOCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc2ncc(C(=O)OC)cc2c1
InChIInChI=1S/C25H23ClFN5O3/c1-34-9-3-8-28-23-19(14-30-25(32-23)31-18-5-6-21(27)20(26)12-18)15-4-7-22-16(10-15)11-17(13-29-22)24(33)35-2/h4-7,10-14H,3,8-9H2,1-2H3,(H2,28,30,31,32)
InChIKeyIUCSWELCMOIUBL-UHFFFAOYSA-N
XLogP5.46
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.94
LogP ≤ 55.46
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 methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]quinoline-3-carboxylate?
The IUPAC name of methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]quinoline-3-carboxylate (CID 59353692) is methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]quinoline-3-carboxylate?
The canonical SMILES for methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]quinoline-3-carboxylate is COCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc2ncc(C(=O)OC)cc2c1.
What is the InChIKey of methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]quinoline-3-carboxylate?
The InChIKey is IUCSWELCMOIUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O3/c1-34-9-3-8-28-23-19(14-30-25(32-23)31-18-5-6-21(27)20(26)12-18)15-4-7-22-16(10-15)11-17(13-29-22)24(33)35-2/h4-7,10-14H,3,8-9H2,1-2H3,(H2,28,30,31,32).
What are the key properties of methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]quinoline-3-carboxylate?
methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]quinoline-3-carboxylate has a molecular weight of 495.94 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]quinoline-3-carboxylate is sourced from PubChem (CID 59353692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).