[2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C21H26F2N8O2 — CID 118132597

IUPAC[2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(N2CCN(c3cnc(N4CC[C@H](F)C4)nc3)CC2)c1F
InChIInChI=1S/C21H26F2N8O2/c22-15-4-5-31(12-15)20-26-10-16(11-27-20)29-6-8-30(9-7-29)17-3-1-2-14(18(17)23)13-33-21(32)28-19(24)25/h1-3,10-11,15H,4-9,12-13H2,(H4,24,25,28,32)/t15-/m0/s1
InChIKeyLNMSSNZPXIGGJQ-HNNXBMFYSA-N
MW460.49 g/mol
LogP1.40
Rot. Bonds5

About [2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 118132597) has the molecular formula C21H26F2N8O2 and a molecular weight of 460.49 g/mol. Its IUPAC name is [2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID118132597
Molecular FormulaC21H26F2N8O2
Molecular Weight460.49 g/mol
Exact Mass460.21
IUPAC Name[2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(N2CCN(c3cnc(N4CC[C@H](F)C4)nc3)CC2)c1F
InChIInChI=1S/C21H26F2N8O2/c22-15-4-5-31(12-15)20-26-10-16(11-27-20)29-6-8-30(9-7-29)17-3-1-2-14(18(17)23)13-33-21(32)28-19(24)25/h1-3,10-11,15H,4-9,12-13H2,(H4,24,25,28,32)/t15-/m0/s1
InChIKeyLNMSSNZPXIGGJQ-HNNXBMFYSA-N
XLogP1.40
TPSA126.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid
CID 118132722
[3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 146028278
[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 66548687
[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate
CID 66546394
[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132756
[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
[N'-[[2-fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl]carbamimidoyl]carbamic acid
CID 118112352
[3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028327
[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
[3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028341
3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid
CID 129046049
[2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132394

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 118132597) is [2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1cccc(N2CCN(c3cnc(N4CC[C@H](F)C4)nc3)CC2)c1F.
What is the InChIKey of [2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is LNMSSNZPXIGGJQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26F2N8O2/c22-15-4-5-31(12-15)20-26-10-16(11-27-20)29-6-8-30(9-7-29)17-3-1-2-14(18(17)23)13-33-21(32)28-19(24)25/h1-3,10-11,15H,4-9,12-13H2,(H4,24,25,28,32)/t15-/m0/s1.
What are the key properties of [2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 460.49 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 118132597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).