3-(dimethylamino)-N-[4-[[6-[2-(4-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide

C28H29FN8O3 — CID 68691671

IUPAC3-(dimethylamino)-N-[4-[[6-[2-(4-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide
SMILESCN(C)C1CCN(C(=O)Nc2cc(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)nc3)ccn2)C1
InChIInChI=1S/C28H29FN8O3/c1-35(2)20-11-13-37(17-20)28(39)34-25-14-21(10-12-30-25)40-22-8-9-24(31-15-22)23-16-32-27(36(3)26(23)38)33-19-6-4-18(29)5-7-19/h4-10,12,14-16,20H,11,13,17H2,1-3H3,(H,32,33)(H,30,34,39)
InChIKeyFEZGXNHWWSWXJI-UHFFFAOYSA-N
MW544.59 g/mol
LogP4.08
Rot. Bonds7

About 3-(dimethylamino)-N-[4-[[6-[2-(4-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide

3-(dimethylamino)-N-[4-[[6-[2-(4-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide (PubChem CID 68691671) has the molecular formula C28H29FN8O3 and a molecular weight of 544.59 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[4-[[6-[2-(4-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[4-[[6-[2-(4-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide
PubChem CID68691671
Molecular FormulaC28H29FN8O3
Molecular Weight544.59 g/mol
Exact Mass544.23
IUPAC Name3-(dimethylamino)-N-[4-[[6-[2-(4-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide
SMILESCN(C)C1CCN(C(=O)Nc2cc(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)nc3)ccn2)C1
InChIInChI=1S/C28H29FN8O3/c1-35(2)20-11-13-37(17-20)28(39)34-25-14-21(10-12-30-25)40-22-8-9-24(31-15-22)23-16-32-27(36(3)26(23)38)33-19-6-4-18(29)5-7-19/h4-10,12,14-16,20H,11,13,17H2,1-3H3,(H,32,33)(H,30,34,39)
InChIKeyFEZGXNHWWSWXJI-UHFFFAOYSA-N
XLogP4.08
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[4-[[6-[2-(4-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(dimethylamino)-N-[4-[[6-[2-(4-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide (CID 68691671) is 3-(dimethylamino)-N-[4-[[6-[2-(4-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(dimethylamino)-N-[4-[[6-[2-(4-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(dimethylamino)-N-[4-[[6-[2-(4-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide is CN(C)C1CCN(C(=O)Nc2cc(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)nc3)ccn2)C1.
What is the InChIKey of 3-(dimethylamino)-N-[4-[[6-[2-(4-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide?
The InChIKey is FEZGXNHWWSWXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O3/c1-35(2)20-11-13-37(17-20)28(39)34-25-14-21(10-12-30-25)40-22-8-9-24(31-15-22)23-16-32-27(36(3)26(23)38)33-19-6-4-18(29)5-7-19/h4-10,12,14-16,20H,11,13,17H2,1-3H3,(H,32,33)(H,30,34,39).
What are the key properties of 3-(dimethylamino)-N-[4-[[6-[2-(4-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide?
3-(dimethylamino)-N-[4-[[6-[2-(4-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide has a molecular weight of 544.59 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[4-[[6-[2-(4-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 68691671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).