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

C30H36FN5O5S — CID 69312334

IUPACN-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide
SMILESO=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)c1ccc(O)c(CN2CCOCC2)c1
InChIInChI=1S/C30H36FN5O5S/c31-21-16-25-27(32-17-21)35(24-7-13-42-14-8-24)30(40)36(29(25)39)23-4-2-22(3-5-23)33-28(38)19-1-6-26(37)20(15-19)18-34-9-11-41-12-10-34/h1,6,15-17,22-24,37H,2-5,7-14,18H2,(H,33,38)
InChIKeySXTZIMVKEZRISZ-UHFFFAOYSA-N
MW597.71 g/mol
LogP3.22
Rot. Bonds6

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

N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide (PubChem CID 69312334) has the molecular formula C30H36FN5O5S and a molecular weight of 597.71 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]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide
PubChem CID69312334
Molecular FormulaC30H36FN5O5S
Molecular Weight597.71 g/mol
Exact Mass597.24
IUPAC NameN-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide
SMILESO=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)c1ccc(O)c(CN2CCOCC2)c1
InChIInChI=1S/C30H36FN5O5S/c31-21-16-25-27(32-17-21)35(24-7-13-42-14-8-24)30(40)36(29(25)39)23-4-2-22(3-5-23)33-28(38)19-1-6-26(37)20(15-19)18-34-9-11-41-12-10-34/h1,6,15-17,22-24,37H,2-5,7-14,18H2,(H,33,38)
InChIKeySXTZIMVKEZRISZ-UHFFFAOYSA-N
XLogP3.22
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide with MolForge

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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]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide (CID 69312334) is N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4-hydroxy-3-(morpholin-4-ylmethyl)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]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide is O=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)c1ccc(O)c(CN2CCOCC2)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]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide?
The InChIKey is SXTZIMVKEZRISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O5S/c31-21-16-25-27(32-17-21)35(24-7-13-42-14-8-24)30(40)36(29(25)39)23-4-2-22(3-5-23)33-28(38)19-1-6-26(37)20(15-19)18-34-9-11-41-12-10-34/h1,6,15-17,22-24,37H,2-5,7-14,18H2,(H,33,38).
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]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide?
N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide has a molecular weight of 597.71 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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]-4-hydroxy-3-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 69312334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).