ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate

C27H30ClFN6O3 — CID 45274098

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCC(N3CCOCC3)CC2)c1
InChIInChI=1S/C27H30ClFN6O3/c1-2-38-26(36)19-13-18(15-30-16-19)22-17-31-27(32-20-3-4-24(29)23(28)14-20)33-25(22)35-7-5-21(6-8-35)34-9-11-37-12-10-34/h3-4,13-17,21H,2,5-12H2,1H3,(H,31,32,33)
InChIKeyXMYGHAIXKGHPKR-UHFFFAOYSA-N
MW541.03 g/mol
LogP4.55
Rot. Bonds7

About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 45274098) has the molecular formula C27H30ClFN6O3 and a molecular weight of 541.03 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID45274098
Molecular FormulaC27H30ClFN6O3
Molecular Weight541.03 g/mol
Exact Mass540.21
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCC(N3CCOCC3)CC2)c1
InChIInChI=1S/C27H30ClFN6O3/c1-2-38-26(36)19-13-18(15-30-16-19)22-17-31-27(32-20-3-4-24(29)23(28)14-20)33-25(22)35-7-5-21(6-8-35)34-9-11-37-12-10-34/h3-4,13-17,21H,2,5-12H2,1H3,(H,31,32,33)
InChIKeyXMYGHAIXKGHPKR-UHFFFAOYSA-N
XLogP4.55
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
CID 59353235
ethyl 5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354205
5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
CID 159800455
ethyl 5-[4-[(1-acetylpiperidin-4-yl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354143
ethyl 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354687
[[5-[2-(3-chloro-4-fluoroanilino)-4-(4-methylsulfanylpiperazin-1-yl)pyrimidin-5-yl]-3-pyridinyl]-ethoxymethylidene]tungsten
CID 143967139
5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354582
5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine
CID 68647409
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 68607454
5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353416
ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 143966832
1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 59353943

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate (CID 45274098) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCC(N3CCOCC3)CC2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is XMYGHAIXKGHPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O3/c1-2-38-26(36)19-13-18(15-30-16-19)22-17-31-27(32-20-3-4-24(29)23(28)14-20)33-25(22)35-7-5-21(6-8-35)34-9-11-37-12-10-34/h3-4,13-17,21H,2,5-12H2,1H3,(H,31,32,33).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 541.03 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 45274098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).