(E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal

C27H25Cl2FN8O2 — CID 167066910

IUPAC(E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal
SMILESCN1/C(=C\C(=C/C=O)c2cc(Cl)ccc2N(N)/C=C(\N)Cl)CCC1c1nc(-c2ccc3c(N)noc3c2)c(F)[nH]1
InChIInChI=1S/C27H25Cl2FN8O2/c1-37-17(10-14(8-9-39)19-12-16(28)3-6-20(19)38(33)13-23(29)31)4-7-21(37)27-34-24(25(30)35-27)15-2-5-18-22(11-15)40-36-26(18)32/h2-3,5-6,8-13,21H,4,7,31,33H2,1H3,(H2,32,36)(H,34,35)/b14-8+,17-10-,23-13-
InChIKeyRGZWFUVFCIXLHT-FKWXFOKQSA-N
MW583.46 g/mol
LogP5.20
Rot. Bonds7

About (E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal

(E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal (PubChem CID 167066910) has the molecular formula C27H25Cl2FN8O2 and a molecular weight of 583.46 g/mol. Its IUPAC name is (E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal.

Molecular Properties

Compound Name(E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal
PubChem CID167066910
Molecular FormulaC27H25Cl2FN8O2
Molecular Weight583.46 g/mol
Exact Mass582.15
IUPAC Name(E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal
SMILESCN1/C(=C\C(=C/C=O)c2cc(Cl)ccc2N(N)/C=C(\N)Cl)CCC1c1nc(-c2ccc3c(N)noc3c2)c(F)[nH]1
InChIInChI=1S/C27H25Cl2FN8O2/c1-37-17(10-14(8-9-39)19-12-16(28)3-6-20(19)38(33)13-23(29)31)4-7-21(37)27-34-24(25(30)35-27)15-2-5-18-22(11-15)40-36-26(18)32/h2-3,5-6,8-13,21H,4,7,31,33H2,1H3,(H2,32,36)(H,34,35)/b14-8+,17-10-,23-13-
InChIKeyRGZWFUVFCIXLHT-FKWXFOKQSA-N
XLogP5.20
TPSA156.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.46
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal?
The IUPAC name of (E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal (CID 167066910) is (E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal.
What is the SMILES notation for (E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal?
The canonical SMILES for (E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal is CN1/C(=C\C(=C/C=O)c2cc(Cl)ccc2N(N)/C=C(\N)Cl)CCC1c1nc(-c2ccc3c(N)noc3c2)c(F)[nH]1.
What is the InChIKey of (E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal?
The InChIKey is RGZWFUVFCIXLHT-FKWXFOKQSA-N. The full InChI is InChI=1S/C27H25Cl2FN8O2/c1-37-17(10-14(8-9-39)19-12-16(28)3-6-20(19)38(33)13-23(29)31)4-7-21(37)27-34-24(25(30)35-27)15-2-5-18-22(11-15)40-36-26(18)32/h2-3,5-6,8-13,21H,4,7,31,33H2,1H3,(H2,32,36)(H,34,35)/b14-8+,17-10-,23-13-.
What are the key properties of (E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal?
(E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal has a molecular weight of 583.46 g/mol, XLogP of 5.20, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-4-[5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-1-methylpyrrolidin-2-ylidene]but-2-enal is sourced from PubChem (CID 167066910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).