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

C23H21ClFN7O2 — CID 59353238

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cnn(C)c2)c1
InChIInChI=1S/C23H21ClFN7O2/c1-3-34-22(33)16-6-15(10-26-11-16)18-12-28-23(30-17-4-5-20(25)19(24)7-17)31-21(18)27-8-14-9-29-32(2)13-14/h4-7,9-13H,3,8H2,1-2H3,(H2,27,28,30,31)
InChIKeyBLDFYMOTUIUEDS-UHFFFAOYSA-N
MW481.92 g/mol
LogP4.60
Rot. Bonds8

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

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353238) has the molecular formula C23H21ClFN7O2 and a molecular weight of 481.92 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353238
Molecular FormulaC23H21ClFN7O2
Molecular Weight481.92 g/mol
Exact Mass481.14
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cnn(C)c2)c1
InChIInChI=1S/C23H21ClFN7O2/c1-3-34-22(33)16-6-15(10-26-11-16)18-12-28-23(30-17-4-5-20(25)19(24)7-17)31-21(18)27-8-14-9-29-32(2)13-14/h4-7,9-13H,3,8H2,1-2H3,(H2,27,28,30,31)
InChIKeyBLDFYMOTUIUEDS-UHFFFAOYSA-N
XLogP4.60
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353238) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cnn(C)c2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is BLDFYMOTUIUEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7O2/c1-3-34-22(33)16-6-15(10-26-11-16)18-12-28-23(30-17-4-5-20(25)19(24)7-17)31-21(18)27-8-14-9-29-32(2)13-14/h4-7,9-13H,3,8H2,1-2H3,(H2,27,28,30,31).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 481.92 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 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-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).