6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide

C40H42F2N8O3 — CID 90464255

IUPAC6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(-c3cccc(-c4ccc(CCCN5CCNCC5)cc4)c3)c2=O)CC1)C1=CN2C=C(F)C=CC2N1
InChIInChI=1S/C40H42F2N8O3/c41-29-10-15-36-46-35(25-48(36)24-29)38(51)45-31-11-13-32(14-12-31)50-39(52)34-22-30(42)23-44-37(34)49(40(50)53)33-5-1-4-28(21-33)27-8-6-26(7-9-27)3-2-18-47-19-16-43-17-20-47/h1,4-10,15,21-25,31-32,36,43,46H,2-3,11-14,16-20H2,(H,45,51)
InChIKeyQWMNFQJJVWTGCM-UHFFFAOYSA-N
MW720.83 g/mol
LogP4.24
Rot. Bonds9

About 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide

6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 90464255) has the molecular formula C40H42F2N8O3 and a molecular weight of 720.83 g/mol. Its IUPAC name is 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID90464255
Molecular FormulaC40H42F2N8O3
Molecular Weight720.83 g/mol
Exact Mass720.33
IUPAC Name6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(-c3cccc(-c4ccc(CCCN5CCNCC5)cc4)c3)c2=O)CC1)C1=CN2C=C(F)C=CC2N1
InChIInChI=1S/C40H42F2N8O3/c41-29-10-15-36-46-35(25-48(36)24-29)38(51)45-31-11-13-32(14-12-31)50-39(52)34-22-30(42)23-44-37(34)49(40(50)53)33-5-1-4-28(21-33)27-8-6-26(7-9-27)3-2-18-47-19-16-43-17-20-47/h1,4-10,15,21-25,31-32,36,43,46H,2-3,11-14,16-20H2,(H,45,51)
InChIKeyQWMNFQJJVWTGCM-UHFFFAOYSA-N
XLogP4.24
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.83
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide with MolForge

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Related Compounds

ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide
CID 143720108
6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[3-(propan-2-ylamino)propyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide
CID 70295357
2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide
CID 66824169
[4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate
CID 123541773
[4-[6-fluoro-1-[3-(2-formyl-5-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid
CID 87468065
6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 160688857
6-fluoro-N-[4-[[5-fluoro-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide
CID 70240559
N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide
CID 15952877
[4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate
CID 172838840
[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid
CID 87467616
3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 159570195
tert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid
CID 66824069

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide (CID 90464255) is 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide is O=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(-c3cccc(-c4ccc(CCCN5CCNCC5)cc4)c3)c2=O)CC1)C1=CN2C=C(F)C=CC2N1.
What is the InChIKey of 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is QWMNFQJJVWTGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F2N8O3/c41-29-10-15-36-46-35(25-48(36)24-29)38(51)45-31-11-13-32(14-12-31)50-39(52)34-22-30(42)23-44-37(34)49(40(50)53)33-5-1-4-28(21-33)27-8-6-26(7-9-27)3-2-18-47-19-16-43-17-20-47/h1,4-10,15,21-25,31-32,36,43,46H,2-3,11-14,16-20H2,(H,45,51).
What are the key properties of 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide?
6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 720.83 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 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-(3-piperazin-1-ylpropyl)phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1,8a-dihydroimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 90464255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).