[N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid

C21H27FN8O3 — CID 118112352

IUPAC[N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid
SMILESCOC1CN(c2ncc(N3CCN(c4cccc(C/N=C(\N)NC(=O)O)c4F)CC3)cn2)C1
InChIInChI=1S/C21H27FN8O3/c1-33-16-12-30(13-16)20-25-10-15(11-26-20)28-5-7-29(8-6-28)17-4-2-3-14(18(17)22)9-24-19(23)27-21(31)32/h2-4,10-11,16H,5-9,12-13H2,1H3,(H,31,32)(H3,23,24,27)
InChIKeyPBGWETSMEAMZSY-UHFFFAOYSA-N
MW458.50 g/mol
LogP0.86
Rot. Bonds6

About [N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid

[N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid (PubChem CID 118112352) has the molecular formula C21H27FN8O3 and a molecular weight of 458.50 g/mol. Its IUPAC name is [N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid.

Molecular Properties

Compound Name[N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid
PubChem CID118112352
Molecular FormulaC21H27FN8O3
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Name[N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid
SMILESCOC1CN(c2ncc(N3CCN(c4cccc(C/N=C(\N)NC(=O)O)c4F)CC3)cn2)C1
InChIInChI=1S/C21H27FN8O3/c1-33-16-12-30(13-16)20-25-10-15(11-26-20)28-5-7-29(8-6-28)17-4-2-3-14(18(17)22)9-24-19(23)27-21(31)32/h2-4,10-11,16H,5-9,12-13H2,1H3,(H,31,32)(H3,23,24,27)
InChIKeyPBGWETSMEAMZSY-UHFFFAOYSA-N
XLogP0.86
TPSA132.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid
CID 118237137
1-[2-fluoro-3-(nitrosomethyl)phenyl]-4-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]piperazine
CID 88931442
[2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 157087553
[2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132597
[2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159063409
5-[4-[2-fluoro-3-(nitrosomethyl)phenyl]piperazin-1-yl]pyrimidine
CID 88931001
5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid
CID 118132722
[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132756
[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl N-methylcarbamate
CID 129045925
[2-fluoro-3-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162035222
2-[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]ethylsulfanylcarbamic acid
CID 152684745
[3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 158282257

Frequently Asked Questions

What is the IUPAC name of [N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid?
The IUPAC name of [N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid (CID 118112352) is [N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid.
What is the SMILES notation for [N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid?
The canonical SMILES for [N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid is COC1CN(c2ncc(N3CCN(c4cccc(C/N=C(\N)NC(=O)O)c4F)CC3)cn2)C1.
What is the InChIKey of [N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid?
The InChIKey is PBGWETSMEAMZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN8O3/c1-33-16-12-30(13-16)20-25-10-15(11-26-20)28-5-7-29(8-6-28)17-4-2-3-14(18(17)22)9-24-19(23)27-21(31)32/h2-4,10-11,16H,5-9,12-13H2,1H3,(H,31,32)(H3,23,24,27).
What are the key properties of [N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid?
[N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid has a molecular weight of 458.50 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 118112352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).