2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide

C28H37F2N5O3 — CID 89098440

IUPAC2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide
SMILES[H]/N=C(\C(=O)NC(C)C)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1cc(F)c(CN2CCN(C)CC2)c(F)c1
InChIInChI=1S/C28H37F2N5O3/c1-16(2)20-13-21(26(37)14-25(20)36)18(5)35(27(31)28(38)32-17(3)4)19-11-23(29)22(24(30)12-19)15-34-9-7-33(6)8-10-34/h11-14,16-17,31,36-37H,5,7-10,15H2,1-4,6H3,(H,32,38)/b31-27+
InChIKeyPNIBNUKIGFONGX-TVKQRKNISA-N
MW529.63 g/mol
LogP4.23
Rot. Bonds7

About 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide

2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide (PubChem CID 89098440) has the molecular formula C28H37F2N5O3 and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide
PubChem CID89098440
Molecular FormulaC28H37F2N5O3
Molecular Weight529.63 g/mol
Exact Mass529.29
IUPAC Name2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide
SMILES[H]/N=C(\C(=O)NC(C)C)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1cc(F)c(CN2CCN(C)CC2)c(F)c1
InChIInChI=1S/C28H37F2N5O3/c1-16(2)20-13-21(26(37)14-25(20)36)18(5)35(27(31)28(38)32-17(3)4)19-11-23(29)22(24(30)12-19)15-34-9-7-33(6)8-10-34/h11-14,16-17,31,36-37H,5,7-10,15H2,1-4,6H3,(H,32,38)/b31-27+
InChIKeyPNIBNUKIGFONGX-TVKQRKNISA-N
XLogP4.23
TPSA103.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide?
The IUPAC name of 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide (CID 89098440) is 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide?
The canonical SMILES for 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide is [H]/N=C(\C(=O)NC(C)C)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1cc(F)c(CN2CCN(C)CC2)c(F)c1.
What is the InChIKey of 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide?
The InChIKey is PNIBNUKIGFONGX-TVKQRKNISA-N. The full InChI is InChI=1S/C28H37F2N5O3/c1-16(2)20-13-21(26(37)14-25(20)36)18(5)35(27(31)28(38)32-17(3)4)19-11-23(29)22(24(30)12-19)15-34-9-7-33(6)8-10-34/h11-14,16-17,31,36-37H,5,7-10,15H2,1-4,6H3,(H,32,38)/b31-27+.
What are the key properties of 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide?
2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide has a molecular weight of 529.63 g/mol, XLogP of 4.23, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide is sourced from PubChem (CID 89098440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).