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

C30H29F2N7O4 — CID 166075047

IUPACN-[4-[[7-(azetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C3CNC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C30H29F2N7O4/c1-17(2)38-14-23(29(41)39(30(38)42)20-6-3-18(31)4-7-20)27(40)36-19-5-8-26(24(32)11-19)43-28-22-9-10-37(21-12-33-13-21)15-25(22)34-16-35-28/h3-8,11,14,16-17,21,33H,9-10,12-13,15H2,1-2H3,(H,36,40)
InChIKeyHQQLZLLMQDYJET-UHFFFAOYSA-N
MW589.60 g/mol
LogP3.02
Rot. Bonds7

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

N-[4-[[7-(azetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 166075047) has the molecular formula C30H29F2N7O4 and a molecular weight of 589.60 g/mol. Its IUPAC name is N-[4-[[7-(azetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[7-(azetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
PubChem CID166075047
Molecular FormulaC30H29F2N7O4
Molecular Weight589.60 g/mol
Exact Mass589.22
IUPAC NameN-[4-[[7-(azetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C3CNC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C30H29F2N7O4/c1-17(2)38-14-23(29(41)39(30(38)42)20-6-3-18(31)4-7-20)27(40)36-19-5-8-26(24(32)11-19)43-28-22-9-10-37(21-12-33-13-21)15-25(22)34-16-35-28/h3-8,11,14,16-17,21,33H,9-10,12-13,15H2,1-2H3,(H,36,40)
InChIKeyHQQLZLLMQDYJET-UHFFFAOYSA-N
XLogP3.02
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.60
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[[7-(azetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-3-fluorophenyl]-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-[4-[[7-(azetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[4-[[7-(azetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 166075047) is N-[4-[[7-(azetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[[7-(azetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[[7-(azetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C3CNC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of N-[4-[[7-(azetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is HQQLZLLMQDYJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O4/c1-17(2)38-14-23(29(41)39(30(38)42)20-6-3-18(31)4-7-20)27(40)36-19-5-8-26(24(32)11-19)43-28-22-9-10-37(21-12-33-13-21)15-25(22)34-16-35-28/h3-8,11,14,16-17,21,33H,9-10,12-13,15H2,1-2H3,(H,36,40).
What are the key properties of N-[4-[[7-(azetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
N-[4-[[7-(azetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 589.60 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-(azetidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 166075047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).