N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylbenzamide

C29H34FN5O4S — CID 25016266

About N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylbenzamide

N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylbenzamide (PubChem CID 25016266) has the molecular formula C29H34FN5O4S and a molecular weight of 567.69 g/mol. Its IUPAC name is N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylbenzamide.

Molecular Properties

• Compound Name: N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylbenzamide
• PubChem CID: 25016266
• Molecular Formula: C29H34FN5O4S
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.23
• IUPAC Name: N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylbenzamide
• SMILES: O=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)c1cccc(N2CCOCC2)c1
• InChI: InChI=1S/C29H34FN5O4S/c30-20-17-25-26(31-18-20)34(23-8-14-40-15-9-23)29(38)35(28(25)37)22-6-4-21(5-7-22)32-27(36)19-2-1-3-24(16-19)33-10-12-39-13-11-33/h1-3,16-18,21-23H,4-15H2,(H,32,36)
• InChIKey: KIOCWIVEDNHBIB-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 98.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylbenzamide?

The IUPAC name of N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylbenzamide (CID 25016266) is N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylbenzamide.

What is the SMILES notation for N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylbenzamide?

The canonical SMILES for N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylbenzamide is O=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)c1cccc(N2CCOCC2)c1.

What is the InChIKey of N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylbenzamide?

The InChIKey is KIOCWIVEDNHBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4S/c30-20-17-25-26(31-18-20)34(23-8-14-40-15-9-23)29(38)35(28(25)37)22-6-4-21(5-7-22)32-27(36)19-2-1-3-24(16-19)33-10-12-39-13-11-33/h1-3,16-18,21-23H,4-15H2,(H,32,36).

What are the key properties of N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylbenzamide?

N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylbenzamide has a molecular weight of 567.69 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylbenzamide is sourced from PubChem (CID 25016266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).