5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-propylpyridine-2-carboxamide

C26H27F2N5O4 — CID 122474090

IUPAC5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-propylpyridine-2-carboxamide
SMILESCCCNC(=O)c1ccc(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N3CC)cn1
InChIInChI=1S/C26H27F2N5O4/c1-5-9-29-25(34)17-8-7-15(12-30-17)18-10-19-16(13-31-18)14-33(26(35)32(19)6-2)24-22(27)20(36-3)11-21(37-4)23(24)28/h7-8,10-13H,5-6,9,14H2,1-4H3,(H,29,34)
InChIKeyZNTXFVRMSWLFHJ-UHFFFAOYSA-N
MW511.53 g/mol
LogP4.55
Rot. Bonds8

About 5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-propylpyridine-2-carboxamide

5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-propylpyridine-2-carboxamide (PubChem CID 122474090) has the molecular formula C26H27F2N5O4 and a molecular weight of 511.53 g/mol. Its IUPAC name is 5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-propylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-propylpyridine-2-carboxamide
PubChem CID122474090
Molecular FormulaC26H27F2N5O4
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC Name5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-propylpyridine-2-carboxamide
SMILESCCCNC(=O)c1ccc(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N3CC)cn1
InChIInChI=1S/C26H27F2N5O4/c1-5-9-29-25(34)17-8-7-15(12-30-17)18-10-19-16(13-31-18)14-33(26(35)32(19)6-2)24-22(27)20(36-3)11-21(37-4)23(24)28/h7-8,10-13H,5-6,9,14H2,1-4H3,(H,29,34)
InChIKeyZNTXFVRMSWLFHJ-UHFFFAOYSA-N
XLogP4.55
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-propylpyridine-2-carboxamide?
The IUPAC name of 5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-propylpyridine-2-carboxamide (CID 122474090) is 5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-propylpyridine-2-carboxamide.
What is the SMILES notation for 5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-propylpyridine-2-carboxamide?
The canonical SMILES for 5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-propylpyridine-2-carboxamide is CCCNC(=O)c1ccc(-c2cc3c(cn2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N3CC)cn1.
What is the InChIKey of 5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-propylpyridine-2-carboxamide?
The InChIKey is ZNTXFVRMSWLFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4/c1-5-9-29-25(34)17-8-7-15(12-30-17)18-10-19-16(13-31-18)14-33(26(35)32(19)6-2)24-22(27)20(36-3)11-21(37-4)23(24)28/h7-8,10-13H,5-6,9,14H2,1-4H3,(H,29,34).
What are the key properties of 5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-propylpyridine-2-carboxamide?
5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-propylpyridine-2-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-propylpyridine-2-carboxamide is sourced from PubChem (CID 122474090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).