[2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane

C25H30FN7O2 — CID 160921699

IUPAC[2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
SMILESC.[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CCN(c4ncccc4C)CC3)nc2)c1F
InChIInChI=1S/C24H26FN7O2.CH4/c1-16-4-3-7-28-23(16)31-8-10-32(11-9-31)24-29-13-18(14-30-24)19-6-2-5-17(22(19)25)15-34-21(33)12-20(26)27;/h2-7,13-14H,8-12,15H2,1H3,(H3,26,27);1H4
InChIKeySSCRQVDIBSAJFJ-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.32
Rot. Bonds7

About [2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane

[2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane (PubChem CID 160921699) has the molecular formula C25H30FN7O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is [2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane.

Molecular Properties

Compound Name[2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
PubChem CID160921699
Molecular FormulaC25H30FN7O2
Molecular Weight479.56 g/mol
Exact Mass479.24
IUPAC Name[2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
SMILESC.[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CCN(c4ncccc4C)CC3)nc2)c1F
InChIInChI=1S/C24H26FN7O2.CH4/c1-16-4-3-7-28-23(16)31-8-10-32(11-9-31)24-29-13-18(14-30-24)19-6-2-5-17(22(19)25)15-34-21(33)12-20(26)27;/h2-7,13-14H,8-12,15H2,1H3,(H3,26,27);1H4
InChIKeySSCRQVDIBSAJFJ-UHFFFAOYSA-N
XLogP3.32
TPSA121.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.32
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'}

Analyze [2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane with MolForge

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

Launch Full Analysis

Related Compounds

[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-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 158652774
[2-fluoro-3-[2-[4-(3-hydroxy-2,2-dimethylpropoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 158286346
2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride
CID 159101833
[2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 158214988
[2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160918446
[2-fluoro-3-[5-fluoro-6-[3-(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160816987
[2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 149395774
[2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159593572
methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 158739868
[3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 147482518
[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162018073

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
The IUPAC name of [2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane (CID 160921699) is [2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane.
What is the SMILES notation for [2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
The canonical SMILES for [2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane is C.[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CCN(c4ncccc4C)CC3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
The InChIKey is SSCRQVDIBSAJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O2.CH4/c1-16-4-3-7-28-23(16)31-8-10-32(11-9-31)24-29-13-18(14-30-24)19-6-2-5-17(22(19)25)15-34-21(33)12-20(26)27;/h2-7,13-14H,8-12,15H2,1H3,(H3,26,27);1H4.
What are the key properties of [2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
[2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane has a molecular weight of 479.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane is sourced from PubChem (CID 160921699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).