N-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

C36H39F3N8O5 — CID 164610114

IUPACN-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)n1cc(C(=O)Nc2cc(F)c(Oc3ccnc(NC(=O)N4CCC(N5CCN(C)CC5)CC4)c3)cc2F)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C36H39F3N8O5/c1-22(2)46-21-27(34(49)47(36(46)51)25-6-4-23(37)5-7-25)33(48)41-30-19-29(39)31(20-28(30)38)52-26-8-11-40-32(18-26)42-35(50)45-12-9-24(10-13-45)44-16-14-43(3)15-17-44/h4-8,11,18-22,24H,9-10,12-17H2,1-3H3,(H,41,48)(H,40,42,50)
InChIKeyJYSXNODIVIMDDT-UHFFFAOYSA-N
MW720.75 g/mol
LogP4.68
Rot. Bonds8

About N-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

N-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 164610114) has the molecular formula C36H39F3N8O5 and a molecular weight of 720.75 g/mol. Its IUPAC name is N-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
PubChem CID164610114
Molecular FormulaC36H39F3N8O5
Molecular Weight720.75 g/mol
Exact Mass720.30
IUPAC NameN-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)n1cc(C(=O)Nc2cc(F)c(Oc3ccnc(NC(=O)N4CCC(N5CCN(C)CC5)CC4)c3)cc2F)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C36H39F3N8O5/c1-22(2)46-21-27(34(49)47(36(46)51)25-6-4-23(37)5-7-25)33(48)41-30-19-29(39)31(20-28(30)38)52-26-8-11-40-32(18-26)42-35(50)45-12-9-24(10-13-45)44-16-14-43(3)15-17-44/h4-8,11,18-22,24H,9-10,12-17H2,1-3H3,(H,41,48)(H,40,42,50)
InChIKeyJYSXNODIVIMDDT-UHFFFAOYSA-N
XLogP4.68
TPSA134.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.75
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]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-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 164610114) is N-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is CC(C)n1cc(C(=O)Nc2cc(F)c(Oc3ccnc(NC(=O)N4CCC(N5CCN(C)CC5)CC4)c3)cc2F)c(=O)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of N-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is JYSXNODIVIMDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N8O5/c1-22(2)46-21-27(34(49)47(36(46)51)25-6-4-23(37)5-7-25)33(48)41-30-19-29(39)31(20-28(30)38)52-26-8-11-40-32(18-26)42-35(50)45-12-9-24(10-13-45)44-16-14-43(3)15-17-44/h4-8,11,18-22,24H,9-10,12-17H2,1-3H3,(H,41,48)(H,40,42,50).
What are the key properties of N-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
N-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 720.75 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-difluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 164610114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).