6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one

C37H46FN7O2 — CID 70934235

IUPAC6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCCN6C)cc5F)c(=O)n(CCN5CCOCC5)c4n3)cc2)CC1
InChIInChI=1S/C37H46FN7O2/c1-42-15-12-27(13-16-42)26-6-9-30(10-7-26)40-37-39-25-29-23-32(31-11-8-28(24-33(31)38)34-5-3-4-14-43(34)2)36(46)45(35(29)41-37)18-17-44-19-21-47-22-20-44/h6-11,23-25,27,34H,3-5,12-22H2,1-2H3,(H,39,40,41)
InChIKeyRAEMSZJTVKEHNW-UHFFFAOYSA-N
MW639.82 g/mol
LogP5.64
Rot. Bonds8

About 6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one

6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934235) has the molecular formula C37H46FN7O2 and a molecular weight of 639.82 g/mol. Its IUPAC name is 6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934235
Molecular FormulaC37H46FN7O2
Molecular Weight639.82 g/mol
Exact Mass639.37
IUPAC Name6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCCN6C)cc5F)c(=O)n(CCN5CCOCC5)c4n3)cc2)CC1
InChIInChI=1S/C37H46FN7O2/c1-42-15-12-27(13-16-42)26-6-9-30(10-7-26)40-37-39-25-29-23-32(31-11-8-28(24-33(31)38)34-5-3-4-14-43(34)2)36(46)45(35(29)41-37)18-17-44-19-21-47-22-20-44/h6-11,23-25,27,34H,3-5,12-22H2,1-2H3,(H,39,40,41)
InChIKeyRAEMSZJTVKEHNW-UHFFFAOYSA-N
XLogP5.64
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one (CID 70934235) is 6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one is CN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCCN6C)cc5F)c(=O)n(CCN5CCOCC5)c4n3)cc2)CC1.
What is the InChIKey of 6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RAEMSZJTVKEHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46FN7O2/c1-42-15-12-27(13-16-42)26-6-9-30(10-7-26)40-37-39-25-29-23-32(31-11-8-28(24-33(31)38)34-5-3-4-14-43(34)2)36(46)45(35(29)41-37)18-17-44-19-21-47-22-20-44/h6-11,23-25,27,34H,3-5,12-22H2,1-2H3,(H,39,40,41).
What are the key properties of 6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 639.82 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).