3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide

C33H36FN9O5 — CID 164625641

IUPAC3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide
SMILESCN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)c5cn(C)c(=O)n(-c6ccc(F)cc6)c5=O)cc4)ncn3)CC2)CC1
InChIInChI=1S/C33H36FN9O5/c1-39-15-17-41(18-16-39)24-11-13-42(14-12-24)32(46)38-28-19-29(36-21-35-28)48-26-9-5-23(6-10-26)37-30(44)27-20-40(2)33(47)43(31(27)45)25-7-3-22(34)4-8-25/h3-10,19-21,24H,11-18H2,1-2H3,(H,37,44)(H,35,36,38,46)
InChIKeyYZTURFSBHYCCGX-UHFFFAOYSA-N
MW657.71 g/mol
LogP2.75
Rot. Bonds7

About 3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide

3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 164625641) has the molecular formula C33H36FN9O5 and a molecular weight of 657.71 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide
PubChem CID164625641
Molecular FormulaC33H36FN9O5
Molecular Weight657.71 g/mol
Exact Mass657.28
IUPAC Name3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide
SMILESCN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)c5cn(C)c(=O)n(-c6ccc(F)cc6)c5=O)cc4)ncn3)CC2)CC1
InChIInChI=1S/C33H36FN9O5/c1-39-15-17-41(18-16-39)24-11-13-42(14-12-24)32(46)38-28-19-29(36-21-35-28)48-26-9-5-23(6-10-26)37-30(44)27-20-40(2)33(47)43(31(27)45)25-7-3-22(34)4-8-25/h3-10,19-21,24H,11-18H2,1-2H3,(H,37,44)(H,35,36,38,46)
InChIKeyYZTURFSBHYCCGX-UHFFFAOYSA-N
XLogP2.75
TPSA146.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.71
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide with MolForge

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Related Compounds

3-(4-fluorophenyl)-N-[4-[6-[[3-(methylamino)azetidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 164622819
N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]pyrimidin-4-yl]oxyphenyl]propanediamide
CID 23153166
N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 23152968
N-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 155177372
N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 155539567
N-[4-(3-fluorophenoxy)-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 141315174
N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonyl]amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide
CID 164626343
N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride
CID 131730212
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea
CID 11721010
4-[4-[[3-(4-fluorophenyl)-1-(1-hydroxypropan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]phenoxy]-N-(1-methylpiperidin-4-yl)-1,7-naphthyridine-6-carboxamide
CID 156871685
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 23653137
1-cyclopropyl-N-[3-fluoro-4-[[7-[(1-methylpiperidin-4-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 164623462

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide (CID 164625641) is 3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide is CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)c5cn(C)c(=O)n(-c6ccc(F)cc6)c5=O)cc4)ncn3)CC2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is YZTURFSBHYCCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN9O5/c1-39-15-17-41(18-16-39)24-11-13-42(14-12-24)32(46)38-28-19-29(36-21-35-28)48-26-9-5-23(6-10-26)37-30(44)27-20-40(2)33(47)43(31(27)45)25-7-3-22(34)4-8-25/h3-10,19-21,24H,11-18H2,1-2H3,(H,37,44)(H,35,36,38,46).
What are the key properties of 3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide?
3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 657.71 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methyl-N-[4-[6-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyrimidin-4-yl]oxyphenyl]-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 164625641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).