[2-fluoro-3-[2-[4-(3-hydroxypropoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C21H26FN7O4 — CID 126561505

IUPAC[2-fluoro-3-[2-[4-(3-hydroxypropoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCC(=NOCCCO)CC3)nc2)c1F
InChIInChI=1S/C21H26FN7O4/c22-18-14(13-32-21(31)27-19(23)24)3-1-4-17(18)15-11-25-20(26-12-15)29-7-5-16(6-8-29)28-33-10-2-9-30/h1,3-4,11-12,30H,2,5-10,13H2,(H4,23,24,27,31)
InChIKeyFUDPFMMORUOUFV-UHFFFAOYSA-N
MW459.48 g/mol
LogP1.55
Rot. Bonds8

About [2-fluoro-3-[2-[4-(3-hydroxypropoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-[2-[4-(3-hydroxypropoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 126561505) has the molecular formula C21H26FN7O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is [2-fluoro-3-[2-[4-(3-hydroxypropoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-[2-[4-(3-hydroxypropoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID126561505
Molecular FormulaC21H26FN7O4
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name[2-fluoro-3-[2-[4-(3-hydroxypropoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCC(=NOCCCO)CC3)nc2)c1F
InChIInChI=1S/C21H26FN7O4/c22-18-14(13-32-21(31)27-19(23)24)3-1-4-17(18)15-11-25-20(26-12-15)29-7-5-16(6-8-29)28-33-10-2-9-30/h1,3-4,11-12,30H,2,5-10,13H2,(H4,23,24,27,31)
InChIKeyFUDPFMMORUOUFV-UHFFFAOYSA-N
XLogP1.55
TPSA161.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Fluorobenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 10269028
(2R,3R)-2,3-dihydroxybutanedioic acid;[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
CID 89600638
[2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride
CID 89600723
2-Fluorobenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109391
3-Fluorobenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109392
3-Methylbenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109418
(2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
CID 146029982
[4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride
CID 146029989
[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 66546013
[3-[2-[[1-(Cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 134819743
[2-Fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 134819744
Benzyl 4-{[(5-fluoro-pyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate
CID 10132254

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-[4-(3-hydroxypropoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-[2-[4-(3-hydroxypropoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 126561505) is [2-fluoro-3-[2-[4-(3-hydroxypropoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-[2-[4-(3-hydroxypropoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-[2-[4-(3-hydroxypropoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCC(=NOCCCO)CC3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-[2-[4-(3-hydroxypropoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is FUDPFMMORUOUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O4/c22-18-14(13-32-21(31)27-19(23)24)3-1-4-17(18)15-11-25-20(26-12-15)29-7-5-16(6-8-29)28-33-10-2-9-30/h1,3-4,11-12,30H,2,5-10,13H2,(H4,23,24,27,31).
What are the key properties of [2-fluoro-3-[2-[4-(3-hydroxypropoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-[2-[4-(3-hydroxypropoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 459.48 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-[4-(3-hydroxypropoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 126561505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).