N-[3-fluoro-4-[[7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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

C34H36F2N8O5 — CID 164609387

IUPACN-[3-fluoro-4-[[7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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(CC(=O)N3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C34H36F2N8O5/c1-21(2)43-17-26(33(47)44(34(43)48)24-7-4-22(35)5-8-24)31(46)39-23-6-9-29(27(36)16-23)49-32-25-10-11-41(18-28(25)37-20-38-32)19-30(45)42-14-12-40(3)13-15-42/h4-9,16-17,20-21H,10-15,18-19H2,1-3H3,(H,39,46)
InChIKeyPHYBXPXVBJFNTE-UHFFFAOYSA-N
MW674.71 g/mol
LogP2.83
Rot. Bonds8

About N-[3-fluoro-4-[[7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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-(4-methylpiperazin-1-yl)-2-oxoethyl]-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 164609387) has the molecular formula C34H36F2N8O5 and a molecular weight of 674.71 g/mol. Its IUPAC name is N-[3-fluoro-4-[[7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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-(4-methylpiperazin-1-yl)-2-oxoethyl]-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 CID164609387
Molecular FormulaC34H36F2N8O5
Molecular Weight674.71 g/mol
Exact Mass674.28
IUPAC NameN-[3-fluoro-4-[[7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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(CC(=O)N3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C34H36F2N8O5/c1-21(2)43-17-26(33(47)44(34(43)48)24-7-4-22(35)5-8-24)31(46)39-23-6-9-29(27(36)16-23)49-32-25-10-11-41(18-28(25)37-20-38-32)19-30(45)42-14-12-40(3)13-15-42/h4-9,16-17,20-21H,10-15,18-19H2,1-3H3,(H,39,46)
InChIKeyPHYBXPXVBJFNTE-UHFFFAOYSA-N
XLogP2.83
TPSA134.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.71
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-fluoro-4-[[7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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-(4-methylpiperazin-1-yl)-2-oxoethyl]-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-(4-methylpiperazin-1-yl)-2-oxoethyl]-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 164609387) is N-[3-fluoro-4-[[7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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-(4-methylpiperazin-1-yl)-2-oxoethyl]-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-(4-methylpiperazin-1-yl)-2-oxoethyl]-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(CC(=O)N3CCN(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-(4-methylpiperazin-1-yl)-2-oxoethyl]-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 PHYBXPXVBJFNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N8O5/c1-21(2)43-17-26(33(47)44(34(43)48)24-7-4-22(35)5-8-24)31(46)39-23-6-9-29(27(36)16-23)49-32-25-10-11-41(18-28(25)37-20-38-32)19-30(45)42-14-12-40(3)13-15-42/h4-9,16-17,20-21H,10-15,18-19H2,1-3H3,(H,39,46).
What are the key properties of N-[3-fluoro-4-[[7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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-(4-methylpiperazin-1-yl)-2-oxoethyl]-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 674.71 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[7-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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 164609387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).