ethyl 3-[5-chloro-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxylate

C25H25ClN8O3 — CID 168922865

IUPACethyl 3-[5-chloro-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(-c2ccn(C)n2)cc1-c1nc(N2CCOCC2)nc(Nc2ccncc2)c1Cl
InChIInChI=1S/C25H25ClN8O3/c1-3-37-24(35)22-18(14-16(15-28-22)19-6-9-33(2)32-19)21-20(26)23(29-17-4-7-27-8-5-17)31-25(30-21)34-10-12-36-13-11-34/h4-9,14-15H,3,10-13H2,1-2H3,(H,27,29,30,31)
InChIKeyXGUIBEKCZVYKQI-UHFFFAOYSA-N
MW520.98 g/mol
LogP3.74
Rot. Bonds7

About ethyl 3-[5-chloro-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxylate

ethyl 3-[5-chloro-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxylate (PubChem CID 168922865) has the molecular formula C25H25ClN8O3 and a molecular weight of 520.98 g/mol. Its IUPAC name is ethyl 3-[5-chloro-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-chloro-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxylate
PubChem CID168922865
Molecular FormulaC25H25ClN8O3
Molecular Weight520.98 g/mol
Exact Mass520.17
IUPAC Nameethyl 3-[5-chloro-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(-c2ccn(C)n2)cc1-c1nc(N2CCOCC2)nc(Nc2ccncc2)c1Cl
InChIInChI=1S/C25H25ClN8O3/c1-3-37-24(35)22-18(14-16(15-28-22)19-6-9-33(2)32-19)21-20(26)23(29-17-4-7-27-8-5-17)31-25(30-21)34-10-12-36-13-11-34/h4-9,14-15H,3,10-13H2,1-2H3,(H,27,29,30,31)
InChIKeyXGUIBEKCZVYKQI-UHFFFAOYSA-N
XLogP3.74
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.98
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-chloro-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[5-chloro-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxylate (CID 168922865) is ethyl 3-[5-chloro-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[5-chloro-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[5-chloro-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxylate is CCOC(=O)c1ncc(-c2ccn(C)n2)cc1-c1nc(N2CCOCC2)nc(Nc2ccncc2)c1Cl.
What is the InChIKey of ethyl 3-[5-chloro-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxylate?
The InChIKey is XGUIBEKCZVYKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN8O3/c1-3-37-24(35)22-18(14-16(15-28-22)19-6-9-33(2)32-19)21-20(26)23(29-17-4-7-27-8-5-17)31-25(30-21)34-10-12-36-13-11-34/h4-9,14-15H,3,10-13H2,1-2H3,(H,27,29,30,31).
What are the key properties of ethyl 3-[5-chloro-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxylate?
ethyl 3-[5-chloro-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxylate has a molecular weight of 520.98 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-chloro-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-5-(1-methylpyrazol-3-yl)pyridine-2-carboxylate is sourced from PubChem (CID 168922865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).