(3Z)-3-[amino-[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methylidene]-4-(1-cyclobutylethenyl)pyrazin-2-amine

C25H27FN4 — CID 89131931

IUPAC(3Z)-3-[amino-[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methylidene]-4-(1-cyclobutylethenyl)pyrazin-2-amine
SMILESC=C(C1CCC1)N1C=CN=C(N)/C1=C(/N)c1ccc(Cc2ccccc2C)cc1F
InChIInChI=1S/C25H27FN4/c1-16-6-3-4-7-20(16)14-18-10-11-21(22(26)15-18)23(27)24-25(28)29-12-13-30(24)17(2)19-8-5-9-19/h3-4,6-7,10-13,15,19H,2,5,8-9,14,27H2,1H3,(H2,28,29)/b24-23-
InChIKeySMEWISWXJWSYSN-VHXPQNKSSA-N
MW402.52 g/mol
LogP4.81
Rot. Bonds5

About (3Z)-3-[amino-[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methylidene]-4-(1-cyclobutylethenyl)pyrazin-2-amine

(3Z)-3-[amino-[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methylidene]-4-(1-cyclobutylethenyl)pyrazin-2-amine (PubChem CID 89131931) has the molecular formula C25H27FN4 and a molecular weight of 402.52 g/mol. Its IUPAC name is (3Z)-3-[amino-[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methylidene]-4-(1-cyclobutylethenyl)pyrazin-2-amine.

Molecular Properties

Compound Name(3Z)-3-[amino-[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methylidene]-4-(1-cyclobutylethenyl)pyrazin-2-amine
PubChem CID89131931
Molecular FormulaC25H27FN4
Molecular Weight402.52 g/mol
Exact Mass402.22
IUPAC Name(3Z)-3-[amino-[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methylidene]-4-(1-cyclobutylethenyl)pyrazin-2-amine
SMILESC=C(C1CCC1)N1C=CN=C(N)/C1=C(/N)c1ccc(Cc2ccccc2C)cc1F
InChIInChI=1S/C25H27FN4/c1-16-6-3-4-7-20(16)14-18-10-11-21(22(26)15-18)23(27)24-25(28)29-12-13-30(24)17(2)19-8-5-9-19/h3-4,6-7,10-13,15,19H,2,5,8-9,14,27H2,1H3,(H2,28,29)/b24-23-
InChIKeySMEWISWXJWSYSN-VHXPQNKSSA-N
XLogP4.81
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[amino-[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methylidene]-4-(1-cyclobutylethenyl)pyrazin-2-amine?
The IUPAC name of (3Z)-3-[amino-[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methylidene]-4-(1-cyclobutylethenyl)pyrazin-2-amine (CID 89131931) is (3Z)-3-[amino-[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methylidene]-4-(1-cyclobutylethenyl)pyrazin-2-amine.
What is the SMILES notation for (3Z)-3-[amino-[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methylidene]-4-(1-cyclobutylethenyl)pyrazin-2-amine?
The canonical SMILES for (3Z)-3-[amino-[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methylidene]-4-(1-cyclobutylethenyl)pyrazin-2-amine is C=C(C1CCC1)N1C=CN=C(N)/C1=C(/N)c1ccc(Cc2ccccc2C)cc1F.
What is the InChIKey of (3Z)-3-[amino-[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methylidene]-4-(1-cyclobutylethenyl)pyrazin-2-amine?
The InChIKey is SMEWISWXJWSYSN-VHXPQNKSSA-N. The full InChI is InChI=1S/C25H27FN4/c1-16-6-3-4-7-20(16)14-18-10-11-21(22(26)15-18)23(27)24-25(28)29-12-13-30(24)17(2)19-8-5-9-19/h3-4,6-7,10-13,15,19H,2,5,8-9,14,27H2,1H3,(H2,28,29)/b24-23-.
What are the key properties of (3Z)-3-[amino-[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methylidene]-4-(1-cyclobutylethenyl)pyrazin-2-amine?
(3Z)-3-[amino-[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methylidene]-4-(1-cyclobutylethenyl)pyrazin-2-amine has a molecular weight of 402.52 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[amino-[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methylidene]-4-(1-cyclobutylethenyl)pyrazin-2-amine is sourced from PubChem (CID 89131931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).