[3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

C17H21FN8O3 — CID 146028341

IUPAC[3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCOc1ncc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)cn1
InChIInChI=1S/C17H21FN8O3/c1-28-16-22-8-12(9-23-16)25-4-6-26(7-5-25)14-13(18)11(2-3-21-14)10-29-17(27)24-15(19)20/h2-3,8-9H,4-7,10H2,1H3,(H4,19,20,24,27)
InChIKeyQSRPLOSGHQNCID-UHFFFAOYSA-N
MW404.41 g/mol
LogP0.26
Rot. Bonds5

About [3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

[3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028341) has the molecular formula C17H21FN8O3 and a molecular weight of 404.41 g/mol. Its IUPAC name is [3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028341
Molecular FormulaC17H21FN8O3
Molecular Weight404.41 g/mol
Exact Mass404.17
IUPAC Name[3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCOc1ncc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)cn1
InChIInChI=1S/C17H21FN8O3/c1-28-16-22-8-12(9-23-16)25-4-6-26(7-5-25)14-13(18)11(2-3-21-14)10-29-17(27)24-15(19)20/h2-3,8-9H,4-7,10H2,1H3,(H4,19,20,24,27)
InChIKeyQSRPLOSGHQNCID-UHFFFAOYSA-N
XLogP0.26
TPSA145.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 50.26
H-Bond Donors ≤ 52
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

[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 138482754
[3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028327
[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028290
[3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028328
[3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028280
[3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 145360725
[2-[4-(3-chlorophenyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028355
[3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028331
[2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 138482747
[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-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate
CID 66546394
[2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132380

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 146028341) is [3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is COc1ncc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)cn1.
What is the InChIKey of [3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is QSRPLOSGHQNCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN8O3/c1-28-16-22-8-12(9-23-16)25-4-6-26(7-5-25)14-13(18)11(2-3-21-14)10-29-17(27)24-15(19)20/h2-3,8-9H,4-7,10H2,1H3,(H4,19,20,24,27).
What are the key properties of [3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 404.41 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).