6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide

C38H36F2N8O3 — CID 25173403

IUPAC6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(-c3cccc(-c4ccc(CN5CCNCC5)cc4)c3)c2=O)CC1)c1cn2cc(F)ccc2n1
InChIInChI=1S/C38H36F2N8O3/c39-27-8-13-34-44-33(23-46(34)22-27)36(49)43-29-9-11-30(12-10-29)48-37(50)32-19-28(40)20-42-35(32)47(38(48)51)31-3-1-2-26(18-31)25-6-4-24(5-7-25)21-45-16-14-41-15-17-45/h1-8,13,18-20,22-23,29-30,41H,9-12,14-17,21H2,(H,43,49)
InChIKeyGDIGSVHLSIZTFC-UHFFFAOYSA-N
MW690.76 g/mol
LogP4.46
Rot. Bonds7

About 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide

6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 25173403) has the molecular formula C38H36F2N8O3 and a molecular weight of 690.76 g/mol. Its IUPAC name is 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide
PubChem CID25173403
Molecular FormulaC38H36F2N8O3
Molecular Weight690.76 g/mol
Exact Mass690.29
IUPAC Name6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(-c3cccc(-c4ccc(CN5CCNCC5)cc4)c3)c2=O)CC1)c1cn2cc(F)ccc2n1
InChIInChI=1S/C38H36F2N8O3/c39-27-8-13-34-44-33(23-46(34)22-27)36(49)43-29-9-11-30(12-10-29)48-37(50)32-19-28(40)20-42-35(32)47(38(48)51)31-3-1-2-26(18-31)25-6-4-24(5-7-25)21-45-16-14-41-15-17-45/h1-8,13,18-20,22-23,29-30,41H,9-12,14-17,21H2,(H,43,49)
InChIKeyGDIGSVHLSIZTFC-UHFFFAOYSA-N
XLogP4.46
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.76
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide (CID 25173403) is 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide is O=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(-c3cccc(-c4ccc(CN5CCNCC5)cc4)c3)c2=O)CC1)c1cn2cc(F)ccc2n1.
What is the InChIKey of 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is GDIGSVHLSIZTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F2N8O3/c39-27-8-13-34-44-33(23-46(34)22-27)36(49)43-29-9-11-30(12-10-29)48-37(50)32-19-28(40)20-42-35(32)47(38(48)51)31-3-1-2-26(18-31)25-6-4-24(5-7-25)21-45-16-14-41-15-17-45/h1-8,13,18-20,22-23,29-30,41H,9-12,14-17,21H2,(H,43,49).
What are the key properties of 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide?
6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 690.76 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(piperazin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 25173403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).