6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

C37H38F2N8O4 — CID 173086298

IUPAC6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1c2cc(F)cnc2n(-c2cccc(-c3cccc(O)c3CN3CCOCC3)c2)c(=O)n1C1CCC(NCc2cn3c(n2)C=CN(F)C3)CC1
InChIInChI=1S/C37H38F2N8O4/c38-25-18-31-35(41-19-25)46(29-4-1-3-24(17-29)30-5-2-6-33(48)32(30)22-43-13-15-51-16-14-43)37(50)47(36(31)49)28-9-7-26(8-10-28)40-20-27-21-44-23-45(39)12-11-34(44)42-27/h1-6,11-12,17-19,21,26,28,40,48H,7-10,13-16,20,22-23H2
InChIKeyMZFIUUFXYSYDAU-UHFFFAOYSA-N
MW696.76 g/mol
LogP4.49
Rot. Bonds8

About 6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 173086298) has the molecular formula C37H38F2N8O4 and a molecular weight of 696.76 g/mol. Its IUPAC name is 6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID173086298
Molecular FormulaC37H38F2N8O4
Molecular Weight696.76 g/mol
Exact Mass696.30
IUPAC Name6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1c2cc(F)cnc2n(-c2cccc(-c3cccc(O)c3CN3CCOCC3)c2)c(=O)n1C1CCC(NCc2cn3c(n2)C=CN(F)C3)CC1
InChIInChI=1S/C37H38F2N8O4/c38-25-18-31-35(41-19-25)46(29-4-1-3-24(17-29)30-5-2-6-33(48)32(30)22-43-13-15-51-16-14-43)37(50)47(36(31)49)28-9-7-26(8-10-28)40-20-27-21-44-23-45(39)12-11-34(44)42-27/h1-6,11-12,17-19,21,26,28,40,48H,7-10,13-16,20,22-23H2
InChIKeyMZFIUUFXYSYDAU-UHFFFAOYSA-N
XLogP4.49
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-fluoro-1-[3-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-[4-(2-oxopropyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 158807299
6-methyl-3-[4-(methylamino)cyclohexyl]-1-[3-[2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 143720245
6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methylamino]cyclohexyl]-1-[3-[4-hydroxy-2-[[methyl(2-methylpropyl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 143720081
[4-[6-fluoro-1-[3-(2-formyl-5-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid
CID 87468065
N-[4-[1-(3,4-difluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-morpholin-4-ylpropanamide
CID 69227959
[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid
CID 87467616
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
6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4,5-dihydroimidazo[1,2-c]pyrimidin-4-ium-2-carboxamide
CID 173086310
[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid
CID 87468324
methyl 3-[6-fluoro-3-[4-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
CID 15952984
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
4-[3-[6-fluoro-3-[4-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylamino]cyclohexyl]-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-(morpholin-4-ylmethyl)phenol
CID 154222107

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 173086298) is 6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is O=c1c2cc(F)cnc2n(-c2cccc(-c3cccc(O)c3CN3CCOCC3)c2)c(=O)n1C1CCC(NCc2cn3c(n2)C=CN(F)C3)CC1.
What is the InChIKey of 6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MZFIUUFXYSYDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N8O4/c38-25-18-31-35(41-19-25)46(29-4-1-3-24(17-29)30-5-2-6-33(48)32(30)22-43-13-15-51-16-14-43)37(50)47(36(31)49)28-9-7-26(8-10-28)40-20-27-21-44-23-45(39)12-11-34(44)42-27/h1-6,11-12,17-19,21,26,28,40,48H,7-10,13-16,20,22-23H2.
What are the key properties of 6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 696.76 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[4-[(6-fluoro-5H-imidazo[1,2-c]pyrimidin-2-yl)methylamino]cyclohexyl]-1-[3-[3-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 173086298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).