2-[2-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde

C24H34FN5O3 — CID 143939820

IUPAC2-[2-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde
SMILESCC(C)c1cc(C(N)N(NCC=O)c2ccc(CN3CCN(C)CC3)c(F)c2)c(O)cc1O
InChIInChI=1S/C24H34FN5O3/c1-16(2)19-13-20(23(33)14-22(19)32)24(26)30(27-6-11-31)18-5-4-17(21(25)12-18)15-29-9-7-28(3)8-10-29/h4-5,11-14,16,24,27,32-33H,6-10,15,26H2,1-3H3
InChIKeyDUVLPZVRMSWQMP-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.28
Rot. Bonds9

About 2-[2-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde

2-[2-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde (PubChem CID 143939820) has the molecular formula C24H34FN5O3 and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[2-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde
PubChem CID143939820
Molecular FormulaC24H34FN5O3
Molecular Weight459.57 g/mol
Exact Mass459.26
IUPAC Name2-[2-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde
SMILESCC(C)c1cc(C(N)N(NCC=O)c2ccc(CN3CCN(C)CC3)c(F)c2)c(O)cc1O
InChIInChI=1S/C24H34FN5O3/c1-16(2)19-13-20(23(33)14-22(19)32)24(26)30(27-6-11-31)18-5-4-17(21(25)12-18)15-29-9-7-28(3)8-10-29/h4-5,11-14,16,24,27,32-33H,6-10,15,26H2,1-3H3
InChIKeyDUVLPZVRMSWQMP-UHFFFAOYSA-N
XLogP2.28
TPSA105.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde?
The IUPAC name of 2-[2-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde (CID 143939820) is 2-[2-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde.
What is the SMILES notation for 2-[2-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde?
The canonical SMILES for 2-[2-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde is CC(C)c1cc(C(N)N(NCC=O)c2ccc(CN3CCN(C)CC3)c(F)c2)c(O)cc1O.
What is the InChIKey of 2-[2-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde?
The InChIKey is DUVLPZVRMSWQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O3/c1-16(2)19-13-20(23(33)14-22(19)32)24(26)30(27-6-11-31)18-5-4-17(21(25)12-18)15-29-9-7-28(3)8-10-29/h4-5,11-14,16,24,27,32-33H,6-10,15,26H2,1-3H3.
What are the key properties of 2-[2-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde?
2-[2-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde has a molecular weight of 459.57 g/mol, XLogP of 2.28, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]hydrazinyl]acetaldehyde is sourced from PubChem (CID 143939820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).