7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one

C27H24F2N4O5 — CID 162666482

IUPAC7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one
SMILESCCC(=O)c1c(N2CCOCC2)c2ccc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc2oc1=O
InChIInChI=1S/C27H24F2N4O5/c1-3-20(34)23-25(33-8-10-37-11-9-33)18-7-5-16(13-22(18)38-26(23)35)31-27-30-14-19(29)24(32-27)17-6-4-15(28)12-21(17)36-2/h4-7,12-14H,3,8-11H2,1-2H3,(H,30,31,32)
InChIKeyHDSMDAXOECRDBG-UHFFFAOYSA-N
MW522.51 g/mol
LogP4.71
Rot. Bonds7

About 7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one

7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one (PubChem CID 162666482) has the molecular formula C27H24F2N4O5 and a molecular weight of 522.51 g/mol. Its IUPAC name is 7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one.

Molecular Properties

Compound Name7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one
PubChem CID162666482
Molecular FormulaC27H24F2N4O5
Molecular Weight522.51 g/mol
Exact Mass522.17
IUPAC Name7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one
SMILESCCC(=O)c1c(N2CCOCC2)c2ccc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc2oc1=O
InChIInChI=1S/C27H24F2N4O5/c1-3-20(34)23-25(33-8-10-37-11-9-33)18-7-5-16(13-22(18)38-26(23)35)31-27-30-14-19(29)24(32-27)17-6-4-15(28)12-21(17)36-2/h4-7,12-14H,3,8-11H2,1-2H3,(H,30,31,32)
InChIKeyHDSMDAXOECRDBG-UHFFFAOYSA-N
XLogP4.71
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one?
The IUPAC name of 7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one (CID 162666482) is 7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one.
What is the SMILES notation for 7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one?
The canonical SMILES for 7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one is CCC(=O)c1c(N2CCOCC2)c2ccc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc2oc1=O.
What is the InChIKey of 7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one?
The InChIKey is HDSMDAXOECRDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O5/c1-3-20(34)23-25(33-8-10-37-11-9-33)18-7-5-16(13-22(18)38-26(23)35)31-27-30-14-19(29)24(32-27)17-6-4-15(28)12-21(17)36-2/h4-7,12-14H,3,8-11H2,1-2H3,(H,30,31,32).
What are the key properties of 7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one?
7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one has a molecular weight of 522.51 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one is sourced from PubChem (CID 162666482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).