N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-(piperidin-1-ylmethyl)furan-3-carboxamide

C29H36FN5O4S — CID 69313891

IUPACN-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-(piperidin-1-ylmethyl)furan-3-carboxamide
SMILESO=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)c1ccoc1CN1CCCCC1
InChIInChI=1S/C29H36FN5O4S/c30-19-16-24-26(31-17-19)34(22-9-14-40-15-10-22)29(38)35(28(24)37)21-6-4-20(5-7-21)32-27(36)23-8-13-39-25(23)18-33-11-2-1-3-12-33/h8,13,16-17,20-22H,1-7,9-12,14-15,18H2,(H,32,36)
InChIKeyQEPRRAKFFDANOS-UHFFFAOYSA-N
MW569.70 g/mol
LogP4.26
Rot. Bonds6

About N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-(piperidin-1-ylmethyl)furan-3-carboxamide

N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-(piperidin-1-ylmethyl)furan-3-carboxamide (PubChem CID 69313891) has the molecular formula C29H36FN5O4S and a molecular weight of 569.70 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-(piperidin-1-ylmethyl)furan-3-carboxamide.

Molecular Properties

Compound NameN-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-(piperidin-1-ylmethyl)furan-3-carboxamide
PubChem CID69313891
Molecular FormulaC29H36FN5O4S
Molecular Weight569.70 g/mol
Exact Mass569.25
IUPAC NameN-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-(piperidin-1-ylmethyl)furan-3-carboxamide
SMILESO=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)c1ccoc1CN1CCCCC1
InChIInChI=1S/C29H36FN5O4S/c30-19-16-24-26(31-17-19)34(22-9-14-40-15-10-22)29(38)35(28(24)37)21-6-4-20(5-7-21)32-27(36)23-8-13-39-25(23)18-33-11-2-1-3-12-33/h8,13,16-17,20-22H,1-7,9-12,14-15,18H2,(H,32,36)
InChIKeyQEPRRAKFFDANOS-UHFFFAOYSA-N
XLogP4.26
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-(piperidin-1-ylmethyl)furan-3-carboxamide 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]-2-(piperidin-1-ylmethyl)furan-3-carboxamide?
The IUPAC name of N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-(piperidin-1-ylmethyl)furan-3-carboxamide (CID 69313891) is N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-(piperidin-1-ylmethyl)furan-3-carboxamide.
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-(piperidin-1-ylmethyl)furan-3-carboxamide?
The canonical SMILES for N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-(piperidin-1-ylmethyl)furan-3-carboxamide is O=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(C3CCSCC3)c2=O)CC1)c1ccoc1CN1CCCCC1.
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-(piperidin-1-ylmethyl)furan-3-carboxamide?
The InChIKey is QEPRRAKFFDANOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O4S/c30-19-16-24-26(31-17-19)34(22-9-14-40-15-10-22)29(38)35(28(24)37)21-6-4-20(5-7-21)32-27(36)23-8-13-39-25(23)18-33-11-2-1-3-12-33/h8,13,16-17,20-22H,1-7,9-12,14-15,18H2,(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]-2-(piperidin-1-ylmethyl)furan-3-carboxamide?
N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2-(piperidin-1-ylmethyl)furan-3-carboxamide has a molecular weight of 569.70 g/mol, XLogP of 4.26, 6 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]-2-(piperidin-1-ylmethyl)furan-3-carboxamide is sourced from PubChem (CID 69313891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).