N-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

C35H37F2N7O5 — CID 164615423

IUPACN-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)CC3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C35H37F2N7O5/c1-21(2)43-18-27(34(47)44(35(43)48)25-7-4-23(36)5-8-25)32(46)40-24-6-9-30(28(37)17-24)49-33-26-12-15-42(19-29(26)38-20-39-33)31(45)16-22-10-13-41(3)14-11-22/h4-9,17-18,20-22H,10-16,19H2,1-3H3,(H,40,46)
InChIKeyWPBQHEXHVOGJHS-UHFFFAOYSA-N
MW673.72 g/mol
LogP4.31
Rot. Bonds8

About N-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

N-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 164615423) has the molecular formula C35H37F2N7O5 and a molecular weight of 673.72 g/mol. Its IUPAC name is N-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
PubChem CID164615423
Molecular FormulaC35H37F2N7O5
Molecular Weight673.72 g/mol
Exact Mass673.28
IUPAC NameN-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)CC3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C35H37F2N7O5/c1-21(2)43-18-27(34(47)44(35(43)48)25-7-4-23(36)5-8-25)32(46)40-24-6-9-30(28(37)17-24)49-33-26-12-15-42(19-29(26)38-20-39-33)31(45)16-22-10-13-41(3)14-11-22/h4-9,17-18,20-22H,10-16,19H2,1-3H3,(H,40,46)
InChIKeyWPBQHEXHVOGJHS-UHFFFAOYSA-N
XLogP4.31
TPSA131.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.72
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 164615423) is N-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)CC3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of N-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is WPBQHEXHVOGJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N7O5/c1-21(2)43-18-27(34(47)44(35(43)48)25-7-4-23(36)5-8-25)32(46)40-24-6-9-30(28(37)17-24)49-33-26-12-15-42(19-29(26)38-20-39-33)31(45)16-22-10-13-41(3)14-11-22/h4-9,17-18,20-22H,10-16,19H2,1-3H3,(H,40,46).
What are the key properties of N-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
N-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 673.72 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[7-[2-(1-methylpiperidin-4-yl)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 164615423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).