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

C34H35F2N7O5 — CID 164609909

IUPAC3-(4-fluorophenyl)-N-[3-fluoro-4-[[7-(3-pyrrolidin-1-ylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)CCN3CCCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C34H35F2N7O5/c1-21(2)42-18-26(33(46)43(34(42)47)24-8-5-22(35)6-9-24)31(45)39-23-7-10-29(27(36)17-23)48-32-25-11-16-41(19-28(25)37-20-38-32)30(44)12-15-40-13-3-4-14-40/h5-10,17-18,20-21H,3-4,11-16,19H2,1-2H3,(H,39,45)
InChIKeyYINIQNXRRAYBRJ-UHFFFAOYSA-N
MW659.69 g/mol
LogP4.06
Rot. Bonds9

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

3-(4-fluorophenyl)-N-[3-fluoro-4-[[7-(3-pyrrolidin-1-ylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 164609909) has the molecular formula C34H35F2N7O5 and a molecular weight of 659.69 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-fluoro-4-[[7-(3-pyrrolidin-1-ylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-fluoro-4-[[7-(3-pyrrolidin-1-ylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
PubChem CID164609909
Molecular FormulaC34H35F2N7O5
Molecular Weight659.69 g/mol
Exact Mass659.27
IUPAC Name3-(4-fluorophenyl)-N-[3-fluoro-4-[[7-(3-pyrrolidin-1-ylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)CCN3CCCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C34H35F2N7O5/c1-21(2)42-18-26(33(46)43(34(42)47)24-8-5-22(35)6-9-24)31(45)39-23-7-10-29(27(36)17-23)48-32-25-11-16-41(19-28(25)37-20-38-32)30(44)12-15-40-13-3-4-14-40/h5-10,17-18,20-21H,3-4,11-16,19H2,1-2H3,(H,39,45)
InChIKeyYINIQNXRRAYBRJ-UHFFFAOYSA-N
XLogP4.06
TPSA131.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.69
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[3-fluoro-4-[[7-(3-pyrrolidin-1-ylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[3-fluoro-4-[[7-(3-pyrrolidin-1-ylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 164609909) is 3-(4-fluorophenyl)-N-[3-fluoro-4-[[7-(3-pyrrolidin-1-ylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-fluoro-4-[[7-(3-pyrrolidin-1-ylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[3-fluoro-4-[[7-(3-pyrrolidin-1-ylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)CCN3CCCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 3-(4-fluorophenyl)-N-[3-fluoro-4-[[7-(3-pyrrolidin-1-ylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is YINIQNXRRAYBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N7O5/c1-21(2)42-18-26(33(46)43(34(42)47)24-8-5-22(35)6-9-24)31(45)39-23-7-10-29(27(36)17-23)48-32-25-11-16-41(19-28(25)37-20-38-32)30(44)12-15-40-13-3-4-14-40/h5-10,17-18,20-21H,3-4,11-16,19H2,1-2H3,(H,39,45).
What are the key properties of 3-(4-fluorophenyl)-N-[3-fluoro-4-[[7-(3-pyrrolidin-1-ylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
3-(4-fluorophenyl)-N-[3-fluoro-4-[[7-(3-pyrrolidin-1-ylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 659.69 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[3-fluoro-4-[[7-(3-pyrrolidin-1-ylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 164609909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).