N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-5-(hydroxymethyl)benzamide

C26H29FN4O5S — CID 68913720

IUPACN-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-5-(hydroxymethyl)benzamide
SMILESO=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)c1cc(CO)ccc1O
InChIInChI=1S/C26H29FN4O5S/c27-16-12-21-23(28-13-16)30(19-7-9-37-10-8-19)26(36)31(25(21)35)18-4-2-17(3-5-18)29-24(34)20-11-15(14-32)1-6-22(20)33/h1,6,11-13,17-19,32-33H,2-5,7-10,14H2,(H,29,34)
InChIKeyADVVUXHOFVTFFQ-UHFFFAOYSA-N
MW528.61 g/mol
LogP2.88
Rot. Bonds5

About N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-5-(hydroxymethyl)benzamide

N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-5-(hydroxymethyl)benzamide (PubChem CID 68913720) has the molecular formula C26H29FN4O5S and a molecular weight of 528.61 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]-2-hydroxy-5-(hydroxymethyl)benzamide.

Molecular Properties

Compound NameN-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-5-(hydroxymethyl)benzamide
PubChem CID68913720
Molecular FormulaC26H29FN4O5S
Molecular Weight528.61 g/mol
Exact Mass528.18
IUPAC NameN-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-5-(hydroxymethyl)benzamide
SMILESO=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)c1cc(CO)ccc1O
InChIInChI=1S/C26H29FN4O5S/c27-16-12-21-23(28-13-16)30(19-7-9-37-10-8-19)26(36)31(25(21)35)18-4-2-17(3-5-18)29-24(34)20-11-15(14-32)1-6-22(20)33/h1,6,11-13,17-19,32-33H,2-5,7-10,14H2,(H,29,34)
InChIKeyADVVUXHOFVTFFQ-UHFFFAOYSA-N
XLogP2.88
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]-2-hydroxy-5-(hydroxymethyl)benzamide?
The IUPAC name of N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-5-(hydroxymethyl)benzamide (CID 68913720) is N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-5-(hydroxymethyl)benzamide.
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]-2-hydroxy-5-(hydroxymethyl)benzamide?
The canonical SMILES for N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-5-(hydroxymethyl)benzamide is O=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)c1cc(CO)ccc1O.
What is the InChIKey of N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-5-(hydroxymethyl)benzamide?
The InChIKey is ADVVUXHOFVTFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5S/c27-16-12-21-23(28-13-16)30(19-7-9-37-10-8-19)26(36)31(25(21)35)18-4-2-17(3-5-18)29-24(34)20-11-15(14-32)1-6-22(20)33/h1,6,11-13,17-19,32-33H,2-5,7-10,14H2,(H,29,34).
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]-2-hydroxy-5-(hydroxymethyl)benzamide?
N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-hydroxy-5-(hydroxymethyl)benzamide has a molecular weight of 528.61 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 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]-2-hydroxy-5-(hydroxymethyl)benzamide is sourced from PubChem (CID 68913720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).