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

C22H28FN7O4 — CID 126562062

IUPAC[2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCC(=NOCCCCO)CC3)nc2)c1F
InChIInChI=1S/C22H28FN7O4/c23-19-15(14-33-22(32)28-20(24)25)4-3-5-18(19)16-12-26-21(27-13-16)30-8-6-17(7-9-30)29-34-11-2-1-10-31/h3-5,12-13,31H,1-2,6-11,14H2,(H4,24,25,28,32)
InChIKeyHOFJIKKPEGDQLO-UHFFFAOYSA-N
MW473.51 g/mol
LogP1.94
Rot. Bonds9

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

[2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 126562062) has the molecular formula C22H28FN7O4 and a molecular weight of 473.51 g/mol. Its IUPAC name is [2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID126562062
Molecular FormulaC22H28FN7O4
Molecular Weight473.51 g/mol
Exact Mass473.22
IUPAC Name[2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCC(=NOCCCCO)CC3)nc2)c1F
InChIInChI=1S/C22H28FN7O4/c23-19-15(14-33-22(32)28-20(24)25)4-3-5-18(19)16-12-26-21(27-13-16)30-8-6-17(7-9-30)29-34-11-2-1-10-31/h3-5,12-13,31H,1-2,6-11,14H2,(H4,24,25,28,32)
InChIKeyHOFJIKKPEGDQLO-UHFFFAOYSA-N
XLogP1.94
TPSA161.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 51.94
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'}

Analyze [2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 126562062) is [2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCC(=NOCCCCO)CC3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is HOFJIKKPEGDQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O4/c23-19-15(14-33-22(32)28-20(24)25)4-3-5-18(19)16-12-26-21(27-13-16)30-8-6-17(7-9-30)29-34-11-2-1-10-31/h3-5,12-13,31H,1-2,6-11,14H2,(H4,24,25,28,32).
What are the key properties of [2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 473.51 g/mol, XLogP of 1.94, 9 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-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 126562062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).