N-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide

C27H38FN5O3 — CID 89098443

IUPACN-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide
SMILES[H]/N=C(\C=O)N(c1ccc(CN2CCN(C(C)C)CC2)c(F)c1)C(C)(N)c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C27H38FN5O3/c1-17(2)21-13-22(25(36)14-24(21)35)27(5,30)33(26(29)16-34)20-7-6-19(23(28)12-20)15-31-8-10-32(11-9-31)18(3)4/h6-7,12-14,16-18,29,35-36H,8-11,15,30H2,1-5H3/b29-26+
InChIKeyBLWURNTZXYLDQP-PBBVDAKRSA-N
MW499.63 g/mol
LogP3.70
Rot. Bonds8

About N-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide

N-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide (PubChem CID 89098443) has the molecular formula C27H38FN5O3 and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide.

Molecular Properties

Compound NameN-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide
PubChem CID89098443
Molecular FormulaC27H38FN5O3
Molecular Weight499.63 g/mol
Exact Mass499.30
IUPAC NameN-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide
SMILES[H]/N=C(\C=O)N(c1ccc(CN2CCN(C(C)C)CC2)c(F)c1)C(C)(N)c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C27H38FN5O3/c1-17(2)21-13-22(25(36)14-24(21)35)27(5,30)33(26(29)16-34)20-7-6-19(23(28)12-20)15-31-8-10-32(11-9-31)18(3)4/h6-7,12-14,16-18,29,35-36H,8-11,15,30H2,1-5H3/b29-26+
InChIKeyBLWURNTZXYLDQP-PBBVDAKRSA-N
XLogP3.70
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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': '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 N-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide?
The IUPAC name of N-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide (CID 89098443) is N-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide.
What is the SMILES notation for N-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide?
The canonical SMILES for N-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide is [H]/N=C(\C=O)N(c1ccc(CN2CCN(C(C)C)CC2)c(F)c1)C(C)(N)c1cc(C(C)C)c(O)cc1O.
What is the InChIKey of N-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide?
The InChIKey is BLWURNTZXYLDQP-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H38FN5O3/c1-17(2)21-13-22(25(36)14-24(21)35)27(5,30)33(26(29)16-34)20-7-6-19(23(28)12-20)15-31-8-10-32(11-9-31)18(3)4/h6-7,12-14,16-18,29,35-36H,8-11,15,30H2,1-5H3/b29-26+.
What are the key properties of N-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide?
N-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide has a molecular weight of 499.63 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide is sourced from PubChem (CID 89098443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).