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

C31H41FN4O3S — CID 59785824

IUPAC3-(1-adamantyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]propanamide
SMILESO=C(CCC12CC3CC(CC(C3)C1)C2)NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1
InChIInChI=1S/C31H41FN4O3S/c32-22-14-26-28(33-18-22)35(25-6-9-40-10-7-25)30(39)36(29(26)38)24-3-1-23(2-4-24)34-27(37)5-8-31-15-19-11-20(16-31)13-21(12-19)17-31/h14,18-21,23-25H,1-13,15-17H2,(H,34,37)
InChIKeyGPNTXMMIEKXQAD-UHFFFAOYSA-N
MW568.76 g/mol
LogP5.36
Rot. Bonds6

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

3-(1-adamantyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]propanamide (PubChem CID 59785824) has the molecular formula C31H41FN4O3S and a molecular weight of 568.76 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]propanamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]propanamide
PubChem CID59785824
Molecular FormulaC31H41FN4O3S
Molecular Weight568.76 g/mol
Exact Mass568.29
IUPAC Name3-(1-adamantyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]propanamide
SMILESO=C(CCC12CC3CC(CC(C3)C1)C2)NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1
InChIInChI=1S/C31H41FN4O3S/c32-22-14-26-28(33-18-22)35(25-6-9-40-10-7-25)30(39)36(29(26)38)24-3-1-23(2-4-24)34-27(37)5-8-31-15-19-11-20(16-31)13-21(12-19)17-31/h14,18-21,23-25H,1-13,15-17H2,(H,34,37)
InChIKeyGPNTXMMIEKXQAD-UHFFFAOYSA-N
XLogP5.36
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]propanamide?
The IUPAC name of 3-(1-adamantyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]propanamide (CID 59785824) is 3-(1-adamantyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]propanamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]propanamide?
The canonical SMILES for 3-(1-adamantyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]propanamide is O=C(CCC12CC3CC(CC(C3)C1)C2)NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1.
What is the InChIKey of 3-(1-adamantyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]propanamide?
The InChIKey is GPNTXMMIEKXQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4O3S/c32-22-14-26-28(33-18-22)35(25-6-9-40-10-7-25)30(39)36(29(26)38)24-3-1-23(2-4-24)34-27(37)5-8-31-15-19-11-20(16-31)13-21(12-19)17-31/h14,18-21,23-25H,1-13,15-17H2,(H,34,37).
What are the key properties of 3-(1-adamantyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]propanamide?
3-(1-adamantyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]propanamide has a molecular weight of 568.76 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]propanamide is sourced from PubChem (CID 59785824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).